Atoms doi: 10.3390/atoms12060033

Authors: Mehrdad Adibzadeh Constantine E. Theodosiou Nicholas J. Harmon

We present a comprehensive set of theoretical results for differential, integrated, and momentum transfer cross sections for the elastic scattering of electrons by beryllium, magnesium, and calcium at energies below 1 keV. In addition, we provide Sherman function values for elastic electron scattering from calcium in the same energy range. This study extends the application of our method of calculations, already employed for barium and strontium, to all stable alkaline-earth-metal atoms. Our semi-empirical approach to treating target polarization has produced in our earlier work a satisfactory agreement with experimental values and precise theoretical results such as convergent close-coupling calculations for barium. The present data are expected to be of similar high accuracy, based on our previous success in similar calculations for barium and all inert gases.

]]>Atoms doi: 10.3390/atoms12060032

Authors: Jinyang Li Timothy Kovachy Jason Bonacum Selim M. Shahriar

We analyze theoretically the sensitivity of accelerometry and rotation sensing with a point source interferometer employing large momentum transfer (LMT) and present a design of an inertial measurement unit (IMU) that can measure rotation around and acceleration along each of the three axes. In this design, the launching technique is used to realize the LMT process without the need to physically change directions of the Raman pulses, thus significantly simplifying the apparatus. We also describe an explicit scheme for such an IMU.

]]>Atoms doi: 10.3390/atoms12060031

Authors: Tom Kirchner

In this paper, the current status of time-dependent density functional theory (TDDFT)-based calculations for ion&ndash;atom collision problems is reviewed. Most if not all reported calculations rely on the semiclassical approximation of heavy particle collision physics and the time-dependent Kohn&ndash;Sham (TDKS) scheme for computing the electronic density of the system. According to the foundational Runge&ndash;Gross theorem, all information available about the electronic many-body system is encoded in the density; however, in practice it is often not known how to extract it without resorting to modelling and approximations. This is in addition to a necessarily approximate implementation of the TDKS scheme due to the lack of precise knowledge about the potential that drives the equations. Notwithstanding these limitations, an impressive body of work has been accumulated over the past few decades. A sample of the results obtained for various collision systems is discussed here, in addition to the formal underpinnings and theoretical and practical challenges of the application of TDDFT to atomic collision problems, which are expounded in mostly nontechnical terms. Open problems and potential future directions are outlined as well.

]]>Atoms doi: 10.3390/atoms12060030

Authors: Mingxuan Ma Yanting Li Michel Godefroid Gediminas Gaigalas Jiguang Li Jacek Bieroń Chongyang Chen Jianguo Wang Per Jönsson

Hyperfine structure constants have many applications, but are often hard to calculate accurately due to large and canceling contributions from different terms of the hyperfine interaction operator, and also from different closed and spherically symmetric core subshells that break up due to electron correlation effects. In multiconfiguration calculations, the wave functions are expanded in terms of configuration state functions (CSFs) built from sets of one-electron orbitals. The orbital sets are typically enlarged within the layer-by-layer approach. The calculations are energy-driven, and orbitals in each new layer of correlation orbitals are spatially localized in regions where the weighted total energy decreases the most, overlapping and breaking up different closed core subshells in an irregular pattern. As a result, hyperfine structure constants, computed as expectation values of the hyperfine operators, often show irregular or oscillating convergence patterns. Large orbital sets, and associated large CSF expansions, are needed to obtain converged values of the hyperfine structure constants. We analyze the situation for the states of the {2s22p3,2s22p23p,2s22p24p} odd and {2s22p23s,2s2p4,2s22p24s,2s22p23d} even configurations in N I, and show that the convergence with respect to the increasing sets of orbitals is radically improved by introducing separately optimized orbital sets targeted for describing the spin- and orbital-polarization effects of the 1s and 2s core subshells that are merged with, and orthogonalized against, the ordinary energy-optimized orbitals. In the layer-by-layer approach, the spectroscopic orbitals are kept frozen from the initial calculation and are not allowed to relax in response to the introduced layers of correlation orbitals. To compensate for this lack of variational freedom, the orbitals are transformed to natural orbitals prior to the final calculation based on single and double substitutions from an increased multireference set. The use of natural orbitals has an important impact on the states of the 2s22p23s configuration, bringing the corresponding hyperfine interaction constants in closer agreement with experiment. Relying on recent progress in methodology, the multiconfiguration calculations are based on configuration state function generators, cutting down the time for spin-angular integration by factors of up to 50, compared to ordinary calculations.

]]>Atoms doi: 10.3390/atoms12050029

Authors: Rian Koots Jesús Pérez-Ríos

We present Python Quasi-classical atom&ndash;molecule scattering (PyQCAMS v0.1.0), a new Python package for atom&ndash;diatom scattering within the quasi-classical trajectory approach. The input consists of the mass, collision energy, impact parameter, and pair-wise/three-body interactions. As the output, the code provides the vibrational quenching, dissociation, and reactive cross sections along with the rovibrational energy distribution of the reaction products. We benchmark the program for a reaction involving a molecular ion in a high-density ultracold gas, RbBa+ + Rb. Furthermore, we treat H2 + Ca &rarr; CaH + H reactions as a prototypical example to illustrate the properties and performance of the software. Finally, we study the parallelization performance of the code by looking into the speedup of the program as a function of the number of CPUs used.

]]>Atoms doi: 10.3390/atoms12050028

Authors: Musab Al-Ajaleen Károly Tőkési

We present a classical treatment of the ionization and electron-capture processes in the interaction of protons with neutral noble-gas atoms, namely, Ne, Ar, Kr, and Xe. We used a three-body classical-trajectory Monte Carlo (CTMC) method to calculate the total (TCS) and differential (DCS) cross sections of single-electron processes. The Garvey-type model potential was employed in the CTMC model to describe the collision between the projectile and the target, accounting for the screening effect of the inactive electrons. The TCSs are evaluated for impact energies in the energy range between 0.2 keV and 50 MeV for a number of sub-shells of the targets. The ionization DCS are evaluated for an impact energy of 35 keV, focusing on the outer sub-shells only. We found that our ionization and electron-capture TCSs are in very good agreement with the previous theoretical and experimental data for all targets. Moreover, we presented single (SDCS)- and double (DDCS)-differential cross sections as a function of the energy and ejection angle of the ionized electron for all collision systems.

]]>Atoms doi: 10.3390/atoms12050027

Authors: Vladimir N. Kondratyev Feodor F. Karpeshin

The influence of electromagnetic radiation on nuclear processes is applied to an example of a neutrinoless double electron capture (0&nu;2ec). For cases with X-ray free-electron lasers (X-ray FELs) and/or inverse Compton X-ray sources, it was shown that such a decay can be significantly enhanced by tuning the system to the resonant conditions through the absorption and/or emission of a photon with the decay resonance defect energy &Delta;. In this case, the 0v2ec decay rate &Gamma;2e of nuclide Z grew linearly with field intensity (S/Sz) up to the X-ray flux power Sm~Z6, while Sz~Z6 (&Gamma;/&Delta;)2 with decay width &Gamma; of a daughter atom. For the case of 78Kr &rarr; 78Se &minus; 0&nu;2eL1L1 capture we find Sz~109 W cm&minus;2 and Sm~1017 W cm&minus;2 which indicate a possibility of increasing decay rate to eight orders of magnitude or even larger.

]]>Atoms doi: 10.3390/atoms12040026

Authors: Robin Piron

Modeling plasmas in terms of atoms or ions is theoretically appealing for several reasons. When it is relevant, the notion of atom or ion in a plasma provides us with an interpretation scheme of the plasma&rsquo;s internal functioning. From the standpoint of quantitative estimation of plasma properties, atomic models of plasma allow one to extend many theoretical tools of atomic physics to plasmas. This notably includes the statistical approaches to the detailed accounting for excited states, or the collisional-radiative modeling of non-equilibrium plasmas, which is based on the notion of atomic processes. This paper is focused on the theoretical challenges raised by the atomic modeling of dense, non-ideal plasmas. It is intended to give a synthetic and pedagogical view on the evolution of ideas in the field, with an accent on the theoretical consistency issues, rather than an exhaustive review of models and experimental benchmarks. First we make a brief, non-exhaustive review of atomic models of plasmas, from ideal plasmas to strongly-coupled and pressure-ionized plasmas. We discuss the limitations of these models and pinpoint some open problems in the field of atomic modeling of plasmas. We then address the peculiarities of atomic processes in dense plasmas and point out some specific issues relative to the calculation of their cross-sections. In particular, we discuss the modeling of fluctuations, the accounting for channel mixing and collective phenomena in the photoabsorption, or the impact of pressure ionization on collisional processes.

]]>Atoms doi: 10.3390/atoms12040025

Authors: Kamal Kumar Jibak Mukherjee Harpreet Singh Deepankar Misra

We present a direct observation where fragmentation of the CO22+ dication, upon highly charged ion impact, leads to the formation of molecular oxygen. We assert that molecular bending and bond stretching modes of the dication represent the underlying mechanisms driving the generation of O2+. We conducted ab initio quantum chemistry calculations for the electronic state of the dication and found that the&nbsp;5A1 state is responsible for the bond-rearrangement reaction. The branching ratios of this channel for multiple projectile beams of varying charge and velocity have been reported and are found to be independent of the projectile&rsquo;s charge and velocity.

]]>Atoms doi: 10.3390/atoms12040024

Authors: Sultana N. Nahar

The broad emission bump in the electromagnetic spectra observed following the detection of gravitational waves created during the kilonova event of the merging of two neutron stars in August 2017, named GW170817, has been linked to the heavy elements of lanthanides (Z = 57&ndash;71) and a new understanding of the creation of heavy elements in the r-process. The initial spectral emission bump has a wavelength range of 3000&ndash;7000 &Aring;, thus covering the region of ultraviolet (UV) to optical (O) wavelengths, and is similar to those seen for lanthanides. Most lanthanides have a large number of closely lying energy levels, which introduce extensive sets of radiative transitions that often form broad regions of lines of significant strength. The current study explores these broad features through the photoabsorption spectroscopy of 25 lanthanide ions, Ho I-III, Er I-IV, Tm I-V, Yb I-VI, and Lu I-VII. With excitation only to a few orbitals beyond the ground configurations, we find that most of these ions cover a large number of bound levels with open 4f orbitals and produce tens to hundreds of thousands of lines that may form one or multiple broad features in the X-ray to UV, O, and infrared (IR) regions. The spectra of 25 ions are presented, indicating the presence, shapes, and wavelength regions of these features. The accuracy of the atomic data used to interpret the merger spectra is an ongoing problem. The present study aims at providing improved atomic data for the energies and transition parameters obtained using relativistic Breit&ndash;Pauli approximation implemented in the atomic structure code SUPERSTRUCTURE and predicting possible features. The present data have been benchmarked with available experimental data for the energies, transition parameters, and Ho II spectrum. The study finds that a number of ions under the present study are possible contributors to the emission bump of GW170817. All atomic data will be made available online in the NORAD-Atomic-Data database.

]]>Atoms doi: 10.3390/atoms12040023

Authors: Stjepan Lugomer

Multipulse laser&ndash;matter interactions initiate nonlinear and nonequilibrium plasma fluid flow dynamics and their instability creating microscale vortex filaments, loop-soliton chains, and helically paired structures, similar to those at the astrophysical mega scale. We show that the equation with the Hasimoto structure describes both, the creation of loop solitons by torsion of vortex filaments and the creation of solitons by helical winding of magnetic field lines in the Crab Nebula. Our experiments demonstrate that the breakup of the loop solitons creates vortex rings with (i) quasistatic toroidal Kelvin waves and (ii) parametric oscillatory modes&mdash;i.e., with the hierarchical instability order. For the first time, we show that the same hierarchical instability at the micro- and the megascale establishes the conceptual frame for their unique classification based on the hierarchical order of Bessel functions. Present findings reveal that conditions created in the laser-target regions of a high filament density lead to their collective behavior and formation of helically paired and filament-braided &ldquo;complexes&rdquo;. We also show, for the first time, that morphological and topological characteristics of the filament-bundle &ldquo;complexes&rdquo; with the loop solitons indicate the analogy between similar laser-induced plasma instabilities and those of the Crab and Double-Helix Nebulas&mdash;thus enabling conceptualization of fundamental characteristics. These results reveal that the same rotating metric accommodates the complexity of the instabilities of helical filaments, vortex rings, and filament jets in the plasmatic micro- and megascale astrophysical objects.

]]>Atoms doi: 10.3390/atoms12040022

Authors: Sultana N. Nahar Guillermo Hinojosa-Aguirre

We report recent enhancements to the online atomic database at the Ohio State University, NORAD-Atomic-Data, that provide various parameters for radiative and collisional atomic processes dominant in astrophysical plasma. NORAD stands for Nahar Osu RADiative. The database belongs to the data sources, especially for the latest works, of the international collaborations of the Opacity Project and the Iron Project. The contents of the database are calculated values for energies, oscillator strengths, radiative decay rates, lifetimes, cross-sections for photoionization, electron-ion recombination cross-sections, and recombination rate coefficients. We have recently expanded NORAD-Atomic-Data with several enhancements over those reported earlier. They are as follows: (i) We continue to add energy levels, transition parameters, cross-sections, and recombination rates for atoms and ions with their publications. (ii) Recently added radiative atomic data contain a significant amount of transition data for photo-absorption spectral features corresponding to the X-ray resonance fluorescence effect, showing prominent wavelength regions of bio-signature elements, such as phosphorus ions, and emission bumps of heavy elements, such as of lanthanides, which may be created in a kilonova event. We are including (iii) collisional data for electron-impact-excitation, (iv) experimental data for energies and oscillator strengths for line formation, (v) experimental cross-sections for photoionization that can be applied for benchmarking and other applications, and (vi) the introduction of a web-based interactive feature to calculate spectral line ratios at various plasma temperature and density diagnostics, starting with our recently published data for P II. We presented a summary description of theoretical backgrounds for the computed data in the earlier paper. With the introduction of experimental results in the new version of NORAD, we present a summary description of measurement of high-resolution photoionization cross-sections at an Advanced Light Source of LBNL synchrotron set-up and briefly discuss other set-ups. These additions should make NORAD-Atomic-Data more versatile for various applications. For brevity, we provide information on the extensions and avoid repetition of data description of the original paper.

]]>Atoms doi: 10.3390/atoms12040021

Authors: Javier Manrique Pedro Garrido Joaquín Velasco

This article reviews the advances made during the past two decades in the application of Laser-Induced Breakdown Spectroscopy (LIBS) to biological samples, specifically soft tissues (both animal and human). The first sections include a historical overview and a summary of the biomedical relevance of analyzing metals in these tissues. Next, statistical methods employed in some works are presented, along with a detailed description of the innovations developed in experimental systems. The remainder of the review reports the approaches used in the experiments, focusing on a description of the advances that have enabled the successful application of LIBS to soft tissues. The results are evaluated, and the major challenges remaining for this type of sample are discussed. The aim of this review is to provide useful information that encourages future research on LIBS for biological samples.

]]>Atoms doi: 10.3390/atoms12040020

Authors: Christian Hill Dipti Kalle Heinola Martin Haničinec

The Atomic and Molecular Data Unit of the International Atomic Energy Agency has developed a new database, CollisionDB, to provide an open, free, robust and long-term repository of data on plasma collisional processes. The database contains data on cross sections and rate coefficients for collisions of electrons, photons and heavy particles with atomic and molecular species. A fundamental requirement for this database is the implementation of standardized metadata, which provide an unambiguous description of the collisional data available in peer-reviewed sources. CollisionDB offers both a browser-based search interface and an application programming interface (API) that allows users to filter, process and compare collisional datasets. For this purpose, a Python package PyCollisionDB has been developed to access the CollisionDB API. Here, we present an overview of the technical developments, including data schemas, standards and user interface underlying the CollisionDB application, with particular emphasis on the API developed to support the integration of data into modeling and other codes.

]]>Atoms doi: 10.3390/atoms12040019

Authors: Ibtissem Hannachi Spiros Alexiou Roland Stamm

Spectral line shapes code in plasmas (SLSPs) code comparison workshops have been organized in the last decade with the aim of comparing the spectra obtained with independently developed analytical and numerical models. Here, we consider the simultaneous effect of a plasma microfield and a periodic electric field on the hydrogen lines Lyman-&alpha;, Lyman-&beta;, Balmer-&alpha;, and Balmer-&beta; for plasma conditions where the Stark effect usually dominates line broadening.

]]>Atoms doi: 10.3390/atoms12030018

Authors: Aiswarya R. Rasheed Shaik Jobin Jose Hari R. Varma Himadri S. Chakraborty

Access to time delay in a projectile-target scattering is a fundamental tool in understanding their interactions by probing the temporal domain. The present study focuses on computing and analyzing the Eisenbud-Wigner-Smith (EWS) time delay in low energy elastic e&minus;C60 scattering. The investigation is carried out in the framework of a non-relativistic partial wave analysis (PWA) technique. The projectile-target interaction is described in (i) Density Functional Theory (DFT) and (ii) Annular Square Well (ASW) static model, and their final results are compared in details. The impact of polarization on resonant and non-resonant time delay is also investigated.

]]>Atoms doi: 10.3390/atoms12030017

Authors: Spiros Alexiou

The present paper discusses a number of topics relevant to line broadening in the presence of periodic oscillatory fields. Specifically, we discuss the applicablility of the expression usually employed to compute the autocorrelation function, the dressing, accounting for random phases, neglecting fine structure and numerical issues associated with stiffnes.

]]>Atoms doi: 10.3390/atoms12030016

Authors: Xiangdong Li Frank B. Rosmej Zhanbin Chen

Based on the detailed term accounting approach, the relationship between extreme ultraviolet conversion efficiency and plasma conditions, which range from 5 to 200 eV for plasma temperature and from 4.63 &times; 1017 to 4.63 &times; 1022 cm&minus;3 for plasma density, is studied for lithium plasmas through spectral simulations involving very extended atomic configurations, including a benchmark set of autoionizing states. The theoretical limit of the EUV conversion efficiency and its dependence on sustained plasma time are given for different plasma densities. The present study provides the necessary understanding of EUV formation from the perspective of atomic physics and also provides useful knowledge for improving EUV conversion efficiency with different technologies.

]]>Atoms doi: 10.3390/atoms12030015

Authors: Gordon R. M. Robb Josh G. Walker Gian-Luca Oppo Thorsten Ackemann

We show that a Bose&ndash;Einstein Condensate illuminated by a far off-resonant optical pump field and its retroreflection from a feedback mirror can produce stable, localised structures known as optomechanical droplets. We show that these droplets could be used to measure the acceleration of a BEC via continuous monitoring of the position of the droplet via the optical intensity distribution.

]]>Atoms doi: 10.3390/atoms12030014

Authors: Tobias Bothwell

Optical lattice clocks combine the accuracy and stability required for next-generation frequency standards. At the heart of these clocks are carefully engineered optical lattices tuned to a wavelength where the differential AC Stark shift between ground and excited states vanishes&mdash;the so called &lsquo;magic&rsquo; wavelength. To date, only alkaline-earth-like atoms utilizing clock transitions with total electronic angular momentum J=0 have successfully realized these magic wavelength optical lattices at the level necessary for state-of-the-art clock operation. In this article, we discuss two additional types of clock transitions utilizing states with J&ne;0, leveraging hyperfine structure to satisfy the necessary requirements for controlling lattice-induced light shifts. We propose realizing (i) clock transitions between same-parity clock states with total angular momentum F=0 and (ii) M1/E2 clock transitions between a state with F=0 and a second state with J=1/2, mF=0. We present atomic species which fulfill these requirements before giving a detailed discussion of both manganese and copper, demonstrating how these transitions provide the necessary suppression of fine structure-induced vector and tensor lattice light shifts for clock operations. Such realization of alternative optical lattice clocks promises to provide a rich variety of new atomic species for neutral atom clock operation, with applications from many-body physics to searches for new physics.

]]>Atoms doi: 10.3390/atoms12030013

Authors: Abid Husain Haris Kunari Tauheed Ahmad

Previously reported atomic data (spectral lines, wavelengths, energy levels, and transition probabilities) were collected and systematically analyzed for Cs VI. The present theoretical analysis was supported by extensive calculations made for Cs VI with a pseudo-relativistic Hartree&ndash;Fock (HFR) method together with the superposition of configuration interactions implemented in Cowan&rsquo;s codes. In this work, all previously reported energy levels and their (allowed) transition assignments were confirmed. A critically evaluated set of optimized energy levels with their uncertainties, observed and Ritz wavelengths along with their uncertainties, and theoretical transition probabilities with their estimated uncertainties were presented in the compilation. In addition to this, we determined the radiative transition parameters for several forbidden lines within the ground configuration 5s25p2 of Cs VI.

]]>Atoms doi: 10.3390/atoms12030012

Authors: Elmar Träbert

Atoms and ions remain in some long-lived excited levels for much longer than in typical &ldquo;normal&rdquo; levels, but not forever. Various cases of this so-called metastability that occur in multiply or even highly charged ions are discussed in a tutorial review, as well as examples of atomic lifetime measurements on such levels, their intentions, and some present and future applications.

]]>Atoms doi: 10.3390/atoms12020011

Authors: Shilpa Shajan Kandasamy Thirunavukkarsu Vijayanand Chandrasekaran Venkatesan S. Thimmakondu Krishnan Thirumoorthy

The singlet, triplet, and quintet electronic states of the FeC4H22+ system are theoretically explored using quantum chemical methods, and 39 isomers are identified in the singlet electronic state and 4 isomers in both triplet and quintet electronic states. A molecule with a planar tetracoordinate iron (ptFe) is found on the potential energy surface of singlet and triplet electronic states. The bonding features of ptFe in the singlet electronic state are analyzed with natural bond orbital (NBO) analysis, adaptive natural density partitioning (AdNDP), and molecular orbital analysis. The resultant data delineate that the ptFe is stabilized through electron delocalization in the ptFe system.

]]>Atoms doi: 10.3390/atoms12020010

Authors: Nuno A. Silva Vicente Rocha Tiago D. Ferreira

Extreme learning machines explore nonlinear random projections to perform computing tasks on high-dimensional output spaces. Since training only occurs at the output layer, the approach has the potential to speed up the training process and the capacity to turn any physical system into a computing platform. Yet, requiring strong nonlinear dynamics, optical solutions operating at fast processing rates and low power can be hard to achieve with conventional nonlinear optical materials. In this context, this manuscript explores the possibility of using atomic gases in near-resonant conditions to implement an optical extreme learning machine leveraging their enhanced nonlinear optical properties. Our results suggest that these systems have the potential not only to work as an optical extreme learning machine but also to perform these computations at the few-photon level, paving opportunities for energy-efficient computing solutions.

]]>Atoms doi: 10.3390/atoms12020009

Authors: Klaas Bijlsma Lamberto Oltra Emiel de Wit Luc Assink Ismanuel Rabadán Luis Méndez Ronnie Hoekstra

Over a wide and partly overlapping energy range, the single-electron capture cross-sections for collisions of metastable Sn2+(5s5p&nbsp;Po3) (Sn2+&lowast;) ions with H2 molecules were measured (0.1&ndash;10 keV) and calculated (0.3&ndash;1000 keV). The semi-classical calculations use a close-coupling method on a basis of electronic wavefunctions of the (SnH2)2+ system. The experimental cross-sections were extracted from double collisions in a crossed-beam experiment of Sn3+ with H2. The measured capture cross-sections for Sn2+&lowast; show good agreement with the calculations between 2 and 10 keV, but increase toward lower energies, whereas the calculations decrease. Additional Landau&ndash;Zener calculations were performed and show that the inclusion of spin-orbit splitting cannot explain the large cross-sections at the lowest energies which we now assume to be likely due to vibrational effects in the molecular hydrogen target.

]]>Atoms doi: 10.3390/atoms12020008

Authors: Edmund G. Myers

Significant advances in Penning trap measurements of atomic masses and mass ratios of the proton, deuteron, triton, helion, and alpha-particle have occurred in the last five years. These include a measurement of the mass of the deuteron against 12C with 8.5 &times; 10&minus;12 fractional uncertainty; resolution of vibrational levels of H2+ as mass and the application of a simultaneous measurement technique to the H2+/D+ cyclotron frequency ratio, yielding a deuteron/proton mass ratio at 5 &times; 10&minus;12; new measurements of HD+/3He+, HD+/T+, and T+/3He+ leading to a tritium beta-decay Q-value with an uncertainty of 22 meV, and atomic masses of the helion and triton at 13 &times; 10&minus;12; and a new measurement of the mass of the alpha-particle against 12C at 12 &times; 10&minus;12. Some of these results are in strong disagreement with previous values in the literature. Their impact in determining a precise proton/electron mass ratio and electron atomic mass from spectroscopy of the HD+ molecular ion is also discussed.

]]>Atoms doi: 10.3390/atoms12020007

Authors: Jakub Wardak Tiberius Georgescu Giulio Gasbarri Alessio Belenchia Hendrik Ulbricht

Matter wave interferometry with increasingly larger masses could pave the way to understanding the nature of wavefunction collapse, the quantum to classical transition, or even how an object in a spatial superposition interacts with its gravitational field. In order to improve upon the current mass record, it is necessary to move into the nanoparticle regime. In this paper, we provide a design for a nanoparticle Talbot&ndash;Lau matter wave interferometer that circumvents the practical challenges of previously proposed designs. We present numerical estimates of the expected fringe patterns that such an interferometer would produce, considering all major sources of decoherence. We discuss the practical challenges involved in building such an experiment, as well as some preliminary experimental results to illustrate the proposed measurement scheme. We show that such a design is suitable for seeing interference fringes with 106 amu SiO2 particles and that this design can be extended to even 108 amu particles by using flight times below the typical Talbot time of the system.

]]>Atoms doi: 10.3390/atoms12020006

Authors: Jozo J. Jureta Bratislav P. Marinković Lorenzo Avaldi

The lowest single and doubly excited autoionizing states of neon have been studied using a non-monochromatic electron beam and a high-resolution electrostatic analyzer at incident electron energies from 43.37 to 202 (&plusmn;0.4) eV at three ejection angles, 40&deg;, 90&deg; and 130&deg;. The 2s2p63s(3,1S) and 2s2p63p(3,1P) as well as the 2p43s3p doubly excited states have been observed and their energy determined. The influence of the PCI effect in the energy region of the 2s2p63s(3,1S) states has been investigated. New features in the ejected electron spectra in the low kinetic energy region 3&ndash;20 eV at 202 eV incident energy have been observed and assigned.

]]>Atoms doi: 10.3390/atoms12010005

Authors: Martin Kinden Karlsen Jonas R. Persson

Recent advancements in studying long chains of unstable nuclei have revitalised interest in investigating the hyperfine anomaly. Hyperfine anomaly is particularly relevant for determining nuclear magnetic dipole moments using hyperfine structures where it limits the accuracy. This research paper focuses on the calculation of the differential Breit-Rosenthal effect for the 6p23P1,2, 1D2 and 6p7s3P1 states in Pb, utilising the multi-configurational Dirac-Hartree-Fock code, GRASP2018. The findings show that the differential Breit-Rosenthal effect is typically less than 0.1/fm2, which is often much smaller than the Bohr-Weisskopf effect. The differential Breit-Rosenthal effect for the 6p23P2 state is one order of magnitude smaller than the rest, which is why this state seems to be insensible to the hyperfine anomaly.

]]>Atoms doi: 10.3390/atoms12010004

Authors: Tu-Nan Chang Te-Kuei Fang Rui Sun Chensheng Wu Xiang Gao

We present an extension of our study of the energy shift of the atomic emissions subject to charged-neutral outside dense plasma following the good agreement between the experimental measurements and our recent theoretical estimates for the &alpha; and &beta; emission lines of a number of H-like and He-like ions. In particular, we are able to further demonstrate that the plasma-induced transition energy shift could indeed be interpolated by the simple quasi-hydrogenic picture based on the application of the Debye&ndash;H&uuml;ckel (DH) approximation for the n=3 to n=2 transitions of the He-like ions. Our theoretically estimated redshifts of those emissions may offer the impetus for additional experimental measurement to facilitate the diagnostic efforts in the determination of the temperature and density of the dense plasma.

]]>Atoms doi: 10.3390/atoms12010003

Authors: Mikhail G. Kozlov Yuriy A. Demidov Mikhail Y. Kaygorodov Elizaveta V. Tryapitsyna

Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for electronic correlations in heavy atoms is a very difficult computational problem, and an optimization of the basis sets can reduce computational costs and increase final accuracy. Here, we propose a simple differential ansatz to form virtual orbitals from the Dirac&ndash;Fock orbitals of the core and valence electrons. We use basis sets with such orbitals to calculate different properties in Cs including hyperfine structure constants and QED corrections to the valence energies and to the E1 transition amplitudes.

]]>Atoms doi: 10.3390/atoms12010002

Authors: Nilanjan Mukherjee Abhijit Bhattacharyya Kalyan Chakrabarti

We report here an R-matrix study of electron collision with the BeO+ molecular ion in its X 2&Pi; ground state and at a single bond length, namely its equilibrium Re=2.7023&nbsp;a0. Firstly, a good quality configuration interaction calculation is performed for the BeO+ ground and excited states. We then perform scattering calculations using the R-matrix method to yield the cross-section for electronic excitation to several of its excited states. The electron impact dissociation of BeO+ through the two lowest dissociation channels, namely the Be+(2Sg) + O(3Pg) and Be+(2Sg) + O(1Dg) dissociation channels, is estimated using the electronic excitation cross-sections. Rotational excitation cross-sections are provided for the j(=0)&rarr;j&prime;(=1,2,3) rotational transitions. Our calculations also yield e + BeO+ neutral Feshbach resonances and their widths which we present systematically categorized by their symmetry and quantum defects, and BeO-bound Rydberg states at the BeO+ equilibrium. The full potential energy curves for the resonant states, their widths and the bound Rydberg states, whose details we propose to give in a subsequent work, can be the starting point of other collision calculations.

]]>Atoms doi: 10.3390/atoms12010001

Authors: Motoshi Goto Gen Motojima Ryuichi Sakamoto Bernard Pégourié Akinobu Matsuyama Tetsutarou Oishi Tomoko Kawate Yasuko Kawamoto

We have recently incorporated the occupation probability formalism (OPF) in the simulation model [C. Stehl&eacute; and S. Jacquemot, Astron. Astrophys.&nbsp;271, 348 (1993)] to have a smooth transition from discrete lines to continuum spectrum in the wavelength range near the Balmer series limit. We have analyzed spectra measured for the hydrogen pellet ablation cloud in the Large Helical Device with the revised model, and have found that the electron density in the ablation cloud has a close correlation with the electron temperature of the background plasma. This type of correlation is first confirmed in the present analysis and should give a new insight in the simulation studies of pellet ablation for the magnetically confined fusion plasma.

]]>Atoms doi: 10.3390/atoms11120158

Authors: Alok Kumar Singh Jha Mayank Dimri Dishu Dawra Man Mohan

The study of atomic spectroscopy and collision processes in a dense plasma environment has gained a considerable interest in the past few years due to its several applications in various branches of physics. The multiconfiguration Dirac-Fock (MCDF) method and relativistic configuration interaction (RCI) technique incorporating the uniform electron gas model (UEGM) and analytical plasma screening (APS) potentials have been employed for characterizing the interactions among the charged particles in plasma. The bound and continuum state wavefunctions are determined using the aforementioned potentials within a relativistic Dirac-Coulomb atomic structure framework. The present approach is applied for the calculation of electronic structures, radiative properties, electron impact excitation cross sections and photoionization cross sections of many electron systems confined in a plasma environment. The present study not only extends our knowledge of the plasma-screening effect but also opens the door for the modelling and diagnostics of astrophysical and laboratory plasmas.

]]>Atoms doi: 10.3390/atoms11120157

Authors: Yuri A. Dyakov Sergey O. Adamson Gennady V. Golubkov Igor I. Morozov Danil R. Nigmatullin Oleg A. Olkhov Pao K. Wang Maxim G. Golubkov

Criegee intermediates, which are the products of the ozonolysis of alkenes, play a key role in many chemical and physical processes in the atmosphere. Their reactions with other atmospheric compounds are responsible for the formation of hydroxyl, methyl, hydrogen radicals, nitric and sulfuric acids, and others. Methane is an active greenhouse gas whose concentration has increased rapidly in the last several decades. In this work, we consider the interaction between these two important atmospheric compounds. We choose the three simple Criegee intermediate (CI) molecules: formaldehyde oxide (CH2OO), acetaldehyde oxide (CH3CHOO), and acetone oxide ((CH3)2COO). Some reactions between methane and these Cis have been studied earlier as possible pathways for deactivating methane as well as a source of methanol formation due to molecular collisions in the atmosphere. In the present study, we extend the consideration to the case when an intermediate energetically stable complex is formed after collision. We found that this complex could easily decompose to form an OH radical and another unstable fragment, which can quickly dissociate into CH3 radicals, atomic hydrogen, acetone, acetaldehyde, propaldehyde, methyl alcohol, water, and others, depending on the type of CI being reacted with. These compounds can actively interact with other atmospheric components and change their physical and chemical properties. In addition, CI with a methyl substituent is shown to have increased energy in transition states and minima, resulting in slower reaction rates.

]]>Atoms doi: 10.3390/atoms11120156

Authors: Himadri S. Chakraborty Hari R. Varma

Atomic, molecular, and optical (AMO) physics is a vastly important sub-discipline [...]

]]>Atoms doi: 10.3390/atoms11120155

Authors: Abdul Hasib Rahimyar Des Hill James Glimm Snezhana Abarzhi

In this work, we theoretically and numerically investigate Rayleigh&ndash;Taylor dynamics with constant acceleration. On the side of theory, we employ the group theory approach to directly link the governing equations to the momentum model, and to precisely derive the buoyancy and drag parameters for the bubble and spike in the linear, nonlinear, and mixing regimes. On the side of simulations, we analyze numerical data on Rayleigh&ndash;Taylor mixing by applying independent self-similar processes associated with the growth of the bubble amplitude and with the bubble merger. Based on the obtained results, we reveal the constituents governing Rayleigh&ndash;Taylor dynamics in the linear, nonlinear, and mixing regimes. We outline the implications of our considerations for experiments in plasmas, including inertial confinement fusion.

]]>Atoms doi: 10.3390/atoms11120154

Authors: Beata Ziaja Michal Stransky Konrad J. Kapcia Ichiro Inoue

In this communication, we describe the application of Boltzmann kinetic equations for modeling massive electronic excitation in a silicon nanocrystal film after its irradiation with intense femtosecond hard X-ray pulses. This analysis was inspired by an experiment recently performed at the X-ray free-electron laser facility SACLA, which measured a significant reduction in atomic scattering factors triggered by an X-ray pulse of the intensity &sim;1019 W/cm2, occurring on a timescale comparable with the X-ray pulse duration (6 fs full width at half maximum). We show that a Boltzmann kinetic equation solver can accurately follow the details of the electronic excitation in silicon atoms caused by such a hard X-ray pulse, yielding predictions in very good agreement with the experimental data.

]]>Atoms doi: 10.3390/atoms11120153

Authors: Ahlem Benmerabet Abdelaziz Bouhadiba Youghourta Belhocine Seyfeddine Rahali Najoua Sbei Mahamadou Seydou Ihsene Boucheriha Imane Omeiri Ibtissem Meriem Assaba

In this investigation, the potential use of native &beta;-cyclodextrin (&beta;-CD) and hydroxypropyl-&beta;-cyclodextrin (HP-&beta;-CD) as encapsulating agents for trichloroethylene (TCE) was assessed. Various quantum chemical parameters, including HOMO, LUMO, and HOMO&ndash;LUMO gap, were calculated. The docking process was examined by considering different initial configurations. The complexation energies were calculated at the molecular level using DFT/BLYP-D4 and PBEh-3c calculations to gain insight into TCE encapsulation within the &beta;-CD and HP-&beta;-CD cavities. We used the independent gradient model (IGM) and extended charge decomposition analysis (ECDA) approaches to examine non-covalent interactions and charge transfer within TCE@&beta;-CD and TCE@HP-&beta;-CD complexes. The calculated thermodynamic data and complexation energies exhibited negative values for both considered complexes, indicating a favorable complexation process. Weak Van der Waals intermolecular interactions were the main driving forces in stabilizing the formed complex. Additionally, Monte Carlo simulations were conducted for a better understanding of the inclusion process. Our results provide evidence for the use of &beta;-CD and HP-&beta;-CD as suitable macrocyclic hosts for complexing trichloroethylene.

]]>Atoms doi: 10.3390/atoms11120152

Authors: Momar Talla Gning Ibrahima Sakho

Photoionization of neutral chlorine atom is investigated in this paper in the framework of the screening constant per unit nuclear charge (SCUNC) method. Resonance energies, quantum defects and effective charges of the 3s23p4 (3P2,1,0)ns and 3s23p4 (3P1,0)nd Rydberg series originating from both the 2P03/2 ground state and the 2P01/2 excited state of chlorine atom are reported. The present study believed to be the first theoretical investigation is compared with the recent experimental measurements (Yang et al., Astrophys. J. 810:132, 2015). Good agreements are obtained between theory and experiments. New SCUNC data are tabulated as useful references for interpreting astrophysical spectra from neutral atomic chlorine.

]]>Atoms doi: 10.3390/atoms11120151

Authors: Robert D. DuBois Károly Tőkési

Although the comparison of fully differential ionization data for particle and antiparticle impact provides the ultimate tests of theoretical models, only very low antiparticle beam intensities are available. Hence, few experiments of this type have been performed. Therefore, available experimentally obtained single and double differential cross-sections, which are much easier to obtain, are compared in order to demonstrate differences when only the projectile mass or charge (+1 or &minus;1) is changed. Included in the comparison are cross-sections calculated for positron and electron impact using a three-particle classical trajectory Monte Carlo method. The calculated cross-sections provide independent information about the ejected electron and the scattered projectile contributions, plus information about the impact parameters, all as functions of the collision kinematics. From these comparisons, suggestions as to where future investigations are both feasible and useful are provided.

]]>Atoms doi: 10.3390/atoms11120150

Authors: Jozsef Seres Enikoe Seres Carles Serrat Thanh-Hung Dinh Noboru Hasegawa Masahiko Ishino Masaharu Nishikino Shinichi Namba

While generating high harmonics in long media of helium gas, at certain laser intensities and chirp, the spectral shift and split of the harmonic lines were experimentally observed, sometimes exceeding one harmonic order. Beyond reporting these results, numerical simulations were performed to understand the phenomenon. A 3D propagation model was solved under the strong field approximation. According to the simulations, the distortion of the laser beam profile during propagation and the consequently accused change in the conditions of phase matching are responsible for the observations. The observed phenomena can be an excellent tool to produce tunable narrow band harmonic sources covering a broad range around 13.5 nm for spectroscopy and for seeding X-ray lasers, and to understand non-desired detuning of the seed wavelength.

]]>Atoms doi: 10.3390/atoms11120149

Authors: Michele A. Quinto Nicolás J. Esponda Maria F. Rojas Roberto D. Rivarola Juan M. Monti

Electron removal (target ionization and/or projectile electron loss) in neutral&ndash;atom collisions is theoretically studied for the impact of H0, He0 and He+ beams on noble gases (He, Ne and Ar). These reactions are investigated theoretically within the Continuum Distorted Wave-Eikonal Initial State model. New features have been included in the theoretical model: (i) a scaled projectile charge depending on its velocity and charge, (ii) a dynamic projectile-effective-charge depending on the momentum transfer, and (iii) a dynamic target-effective-charge depending on the kinematics of the emitted electron. The energy and angular spectra of emitted electrons from the target and from the projectile are calculated and compared with the available experimental data. Also, the influence of each one of the corrections on the resulting spectra will be studied.

]]>Atoms doi: 10.3390/atoms11110148

Authors: Alexander Ryabtsev

Using a sliding spark and a 6.65 m normal incidence vacuum spectrograph, the third spectrum of platinum was analyzed. The transitions involving high-lying levels were studied. A total of 241 Pt III lines of the transitions from the levels of the 5d76p + 5d66s6p configurations in the region 728&ndash;2062 &Aring; were classified, increasing the number of known Pt III lines to more than 1000. Ninety-one energy levels belonging mostly to the 5d66s6p configuration were added to Pt III. The odd Pt III levels were theoretically interpreted by means of multiconfiguration Dirak&ndash;Fock calculations and a least-squares fit of the calculated to the observed levels in the framework of the orthogonal parameters technique.

]]>Atoms doi: 10.3390/atoms11110147

Authors: Tamara A. Guarda Francisco Navarrete Raúl O. Barrachina

Vortices are structures known in our daily lives and observed in a wide variety of systems, from cosmic to microscopic scales. Relatively recent studies showed that vortices could also appear in simple quantum systems. For instance, they were observed experimentally and theoretically as isolated zeros in the differential cross section in atomic ionization processes by the impact of charged particles. In this work, we show that the appearance of these quantum vortices as point structures was not due to any intrinsic property of them, but to the use of restrictive geometries in their visualization. In particular, we show that by studying the fully differential cross section for hydrogen ionization by positron impact, these vortex points are actually a manifestation of a more complex and hitherto unexplored structure, a 3D &ldquo;vortex surface&rdquo;.

]]>Atoms doi: 10.3390/atoms11110146

Authors: Frédérick Petitdemange Frank B. Rosmej

The generally accepted pathway to Local Thermodynamic Equilibrium (LTE) in atomic physics, where collision rates need to be much larger than radiative decay rates, is extended to complex autoionizing states. It is demonstrated that the inclusion of the non-radiative decay (autoionization rate) on the same footing, like radiative decay, i.e., the LTE criterion ne,crit&times;C&#8811;A+&Gamma; (ne,crit is the critical electron density above which LTE holds, C is the collisional rate coefficient, and A is the radiative decay rate) is inappropriate for estimating the related critical density. An analysis invoking simultaneously different atomic ionization stages identifies the LTE criteria as a theoretical limiting case, which provides orders of magnitude too high critical densities for almost all practical applications. We introduced a new criterion, where the critical densities are estimated from the non-autoionizing capture states rather than from the autoionizing states. The new criterion is more appropriate for complex autoionizing manifolds and provides order of magnitude reduced critical densities. Detailed numerical calculations are carried out for Na-like states of aluminum, where autoionization to the Ne-like ground and excited state occurrences are in excellent agreement with the new criterion. In addition, a complex multi-electron atomic-level structure and electron&ndash;electron correlation are identified as simplifying features rather than aggravating ones for the concept of thermalization.

]]>Atoms doi: 10.3390/atoms11110145

Authors: Károly Tőkési István Rajta Gyula Nagy Réka Judit Bereczky

The transmission of energetic, 1 MeV proton microbeam through a single, cylindrical shaped, macrometer-sized polytetrafluoroethylene capillary was studied experimentally. The capillary axis was tilted with respect to the axis of the incident ion beam. The tilting, the aspect ratio of the capillary and the small beam divergence disabled the geometrical transmission of the beam through the target. The intensity, energy, deflection and charge state of the transmitted beam were investigated. We found that the pure guided transmission of a MeV/amu energy ion beam is observable. We clearly identified three completely different stages during the guiding process according to the measured energy distribution of transmitted particles. At the beginning the transmission intensity was low and only inelastic contributions with energy lower than 1 MeV were found in the spectrum. Later, in the second stage, the elastic peak appeared and became more and more significant. Finally, when the stable transmission evolved, only the elastic peak was present and the inelastic area was totally absent as a direct consequence of the ion guiding and as a result of the charged particle interaction with a charged inner surface of the insulator capillary.

]]>Atoms doi: 10.3390/atoms11110144

Authors: Sebastian Otranto

During the past five decades, classical dynamics have been systematically used to gain insight on collision processes between charged particles and photons with atomic and molecular targets. These methods have proved to be efficient for systems in which numerical intensive quantum mechanical methods are not yet tractable. During the years, reaction cross sections for charge exchange and ionization have been scrutinized at the total and differential levels, leading to a clear understanding of the benefits and limitations inherent in a classical description. In this work, we present a review of the classical trajectory Monte Carlo method, its current status and the perspectives that can be envisaged for the near future.

]]>Atoms doi: 10.3390/atoms11110143

Authors: Luis Fernando Cárdenas-Castillo Arturo Camacho-Guardian

The authors wish to make the following corrections to their paper [...]

]]>Atoms doi: 10.3390/atoms11110142

Authors: Shivam Gupta Tetsutarou Oishi Izumi Murakami

In this work, a krypton gas impurity seeding experiment was conducted in a Large Helical Device. Emission lines from the Na-like Kr ion in the extreme ultraviolet wavelength region, such as 22.00 nm, 17.89 nm, 16.51 nm, 15.99 nm, and 14.08 nm, respective to 2p63p(2P1/2o)&minus;2p63s(2S1/2), 2p63p(2P3/2o)&minus;2p63s(2S1/2), 2p63d(2D3/2)&minus;2p63p(2P3/2o), 2p63d(2D5/2)&minus;2p63p(2P3/2o), and 2p63d(2D3/2)&minus;2p63p(2P1/2o) transitions, are observed. In order to generate a theoretical synthetic spectrum, an extensive calculation concerning the excitation of the Kr25+ ion through electron impact was performed for the development of a suitable plasma model. For this, the relativistic multiconfiguration Dirac&ndash;Hartree&ndash;Fock method was employed along with its extension to the relativistic configuration interaction method to compute the relativistic bound-state wave functions and excitation energies of the fine structure levels using the General Relativistic Atomic Structure Package-2018. In addition, another set of calculations was carried out utilizing the relativistic many-body perturbation theory and relativistic configuration interaction methods integrated within the Flexible Atomic Code. To investigate the reliability of our findings, the results of excitation energies, transition probabilities, and weighted oscillator strengths of different dipole-allowed transitions obtained from these different methods are presented and compared with the available data. Further, the detailed electron impact excitation cross-sections and their respective rate coefficients are obtained for various fine structure resolved transitions using the fully relativistic distorted wave method. Rate coefficients, calculated using the Flexible Atomic Code for population and de-population kinetic processes, are integrated into the collisional-radiative plasma model to generate a theoretical spectrum. Further, the emission lines observed from the Kr25+ ion in the impurity seeding experiment were compared with the present plasma model spectrum, demonstrating a noteworthy overall agreement between the measurement and the theoretical synthetic spectrum.

]]>Atoms doi: 10.3390/atoms11110141

Authors: Spiros Alexiou

It has been recently suggested that white dwarf diagnostics could be in error and should be revised because of the effect of the magnetic field on spiralling trajectories of the plasma particles (mainly electrons), predicting a dramatic width increase for high densities of Balmer-&beta; and especially for the &delta; and &#1013; lines. These suggestions overlook important physics and are shown here to be incorrect. Specifically, exact calculations are carried out that can assess the importance of various physical effects neglected in the erroneous analysis mentioned. The net result of accounting for spiralling electron trajectories is typically a small to modest reduction in the line widths, at least for the parameters considered.

]]>Atoms doi: 10.3390/atoms11110140

Authors: Eric B. Norman

The nucleosynthesis of chemical elements has been established to be the result of a variety of different types of nuclear reactions in stars. Under the extreme temperatures and densities encountered in such environments, nuclear isomers can be populated and thus complicate our understanding of these processes. In this paper, I have chosen to discuss five cases that illustrate how nuclear isomers can play important roles in the nucleosynthesis of chemical elements.

]]>Atoms doi: 10.3390/atoms11110139

Authors: Jun-Ying Wang Wen-Xue Huang Yu-Lin Tian Yong-Sheng Wang Yue Wang Wan-Li Zhang Yuan-Jun Huang Zai-Guo Gan Hu-Shan Xu

To precisely measure atomic masses and select neutron-deficient isotopes produced by fusion evaporation reactions, an MRTOF-MS (multi-reflection time-of-flight mass spectrometer) at the SHANS (Spectrometer for Heavy Atom and Nuclear Structure) is being developed. One of the key parts, an RF ion trap system with the aim to provide brilliant ion pulses with a low energy spread and narrow pulse width for ion preparation prior to injection into the MRTOF mass analyzer, has been constructed and commissioned offline successfully. The principle, construction details and test results are reported. Pulsed beams of 39K1+, 85,87Rb1+ and 133Cs1+ ions have been tested and the amplitudes and frequencies of the RF signals, DC voltages, helium gas pressure and time parameters have been scanned. The corresponding time spreads have reached 0.252 &micro;s, 0.394 &micro;s and 0.450 &micro;s, respectively.

]]>Atoms doi: 10.3390/atoms11110138

Authors: Meloottayil V. Vinitha Pragya Bhatt Cholakka P. Safvan Sarita Vig Umesh R. Kadhane

The dissociation of multiply charged C10H8 isomers produced in fast proton collisions (velocities between 1.41 and 2.4 a.u.) is discussed in terms of their fundamental molecular dynamics, in particular the processes that produce different carbon clusters in such a collision. This aspect is assessed with the help of a multi-hit analysis of daughter ions detected in coincidence with the elimination of H+ and CHn+ (n = 0 to 3). The elimination of H+/C+ is found to be significantly different from CH3+ loss. The loss of CH3+ proceeds through a cascade of momentum-correlated dissociations with the formation of heavy ions such as C9H5+, C9H52+ and C7H3+. The structure of such large fragment ions is predicted with the help of their calculated ground state electronic energies and the multi-hit time-of-flight (ToF) correlation between the second and third hit fragments if detected. Furthermore, we report experimentally the super-dehydrogenation of naphthalene and azulene targets, with evidence of complete dehydrogenation in a single collision.

]]>Atoms doi: 10.3390/atoms11100137

Authors: S. Suriyaprasanth Heechol Choi Dhanoj Gupta

We have calculated the electron and positron impact ionization of a set of molecules, SF6&minus;nHn(n=0&minus;6), SCln(n=1&minus;6), SFn&minus;1Cl(n=1&minus;6) and SF5X(X=CN,CFO), for which there are much fewer data in the literature. We have optimized the targets, and their electric polarizability is calculated along with their orbital binding and kinetic energies within the Hartree&ndash;Fock approximation that serve as input to the Binary Encounter Bethe (BEB) model for both electron and positron ionization. Most of the targets are investigated for the first time, apart from SF6, for which we compared our data with various experimental and theoretical data, giving us a good comparison.

]]>Atoms doi: 10.3390/atoms11100136

Authors: Anand K. Bhatia

The excitation cross-sections of the 3D and 4D states of atomic hydrogen at low incident energies (from 0.90 to 5.00 Ry) were calculated using the variational polarized orbital method, which is also called the hybrid theory. Up to 12 partial waves (L = 2 to 13) were used to obtain converged cross-sections at high energies. The importance of the long-range forces near the threshold region and the behavior of the cross-sections in that region are indicated. The S, P, and D cross-sections are needed if the total excitation cross-sections are measured in addition to the elastic cross-sections. These cross-sections are also useful if the cascade from the D to the P to the S states is considered in the diagnostics of solar and astrophysical observations.

]]>Atoms doi: 10.3390/atoms11100135

Authors: David Bailie Steven White Rachael Irwin Cormac Hyland Richard Warwick Brendan Kettle Nicole Breslin Simon N. Bland David J. Chapman Stuart P. D. Mangles Rory A. Baggot Eleanor R. Tubman David Riley

We have carried out a series of experiments to measure the Cl K-absorption edge for shock-compressed samples of chlorinated parylene. Colliding shocks allowed us to compress samples up to four times the initial density with temperatures up to 10 eV. Red shifts in the edge of about 10 eV have been measured. We have compared the measured shifts to analytical modelling using the Stewart&ndash;Pyatt model and adaptions of it, combined with estimates of density and temperature based on hydrodynamic modelling. Modelling of the edge position using density functional theory molecular dynamics (DFT-MD) was also used and it was found that good agreement was only achieved when the DFT simulations assumed conditions of lower temperature and slightly higher density than indicated by hydrodynamic simulations using a tabular equation of state.

]]>Atoms doi: 10.3390/atoms11100134

Authors: Peter Schury Yuta Ito Toshitaka Niwase Michiharu Wada

The atomic masses of isotopes of elements beyond fermium, which can presently only be produced online via fusion-evaporation reactions, have until recently been determined only from &alpha; decay chains reaching nuclides with known atomic masses. Especially in the case of lower-yield nuclides, for which the sufficiently detailed nuclear spectroscopy required to fully determine the nuclear structure is not possible, such indirect mass determinations may suffer systematic errors. For many superheavy nuclides, their decay chains end in spontaneous fission or in &beta;-decay prior to reaching nuclides of known mass. To address this dearth of accurate atomic masses, we have developed a multi-reflection time-of-flight mass spectrograph that can make use of decay-correlations to accurately and precisely determine atomic masses for the very low-yield superheavy nuclides.

]]>Atoms doi: 10.3390/atoms11100133

Authors: Andrey Yu. Letunov Valery S. Lisitsa

The present review is dedicated to the problem of an array of transitions between highly-excited atomic levels. Hydrogen atoms and hydrogen-like ions in plasmas are considered here. The presented methods focus on calculation of spectral line shapes. Fast and simple methods of universal ionic profile calculation for the Hn&alpha; (&Delta;n=1) and Hn&beta; (&Delta;n=2) spectral lines are demonstrated. The universal dipole matrix elements formulas for the Hn&alpha; and Hn&beta; transitions are presented. A fast method for spectral line shape calculations in the presence of an external magnetic field using the formulas for universal dipole matrix elements is proposed. This approach accounts for the Doppler and Stark&ndash;Zeeman broadening mechanisms. Ion dynamics effects are treated via the frequency fluctuation model. The accuracy of the presented model is discussed. A comparison of this approach with experimental data and the results of molecular dynamics simulation is demonstrated. The kinetics equation for the populations of highly-excited ionic states is solved in the parabolic representation. The population source associated with dielectronic recombination is considered.

]]>Atoms doi: 10.3390/atoms11100132

Authors: Sergey O. Adamson Daria D. Kharlampidi Anastasia S. Shtyrkova Stanislav Y. Umanskii Yuri A. Dyakov Igor I. Morozov Maxim G. Golubkov

The reaction of benzene with fluorine atoms may be of interest as a source of phenyl and ipso-fluorocyclohexadienyl radicals or as a method for fluorobenzene gas phase synthesis. The structures and electronic energies of the equilibrium configurations and transition complexes of the C6H6F system are calculated in the density functional approximation. It was found that the interaction of benzene with atomic fluorine can proceed via two channels: hydrogen abstraction with the phenyl radical formation, and hydrogen substitution with the ipso-fluorocyclohexadienyl radical as primary product. Then the dissociation of the ipso-fluorocyclohexadienyl radical leads to creation of fluorobenzene and atomic hydrogen. The initiation of this reaction requires the activation energy near 27 kcal/mol, which indicates the low probability of this process, occurring at temperatures close to the standard (298 K). The calculations of the fluorocyclohexadienyl isomers and their cations also indicate that the formation of fluorobenzene as a product of secondary reactions is unlikely. The conclusions are confirmed by experimental data.

]]>Atoms doi: 10.3390/atoms11100131

Authors: Claudio D. Archubi Nestor R. Arista

We present the results obtained using a novel quantum approach to describe the interaction of charged particles with the astrophysical type of plasmas, based on the dielectric plasma-wave-packet model (PWPM) together with a full description of statistical effects on energy exchange processes. We use this formulation to calculate the energy loss moments for protons, positrons, and electrons traversing different stellar plasmas on a wide range of projectile velocities and plasma densities and temperatures. We consider special quantum restrictions for the cases of positrons and electrons, including relativistic corrections for high-velocity particles. We analyze and compare the results for different cases of main interest, from dilute solar-corona plasma to cases of increasing densities in the interior of the sun and in the dense regions of giant stars.

]]>Atoms doi: 10.3390/atoms11100130

Authors: John Sheil Oscar Versolato Vivek Bakshi Howard Scott

We review the results of the 1st Extreme Ultraviolet (EUV) Light Sources Code Comparison Workshop. The goal of this workshop was to provide a platform for specialists in EUV light source plasma modeling to benchmark and validate their numerical codes using well-defined case studies. Detailed consideration of a plethora of atomic collisional and radiative processes is required for modeling EUV light source plasmas. Eight institutions spanning four countries contributed data to the workshop. Two topics were addressed, namely (i) the atomic kinetics and radiative properties of tin plasmas under EUV-generating conditions and (ii) laser absorption in a fully ionized, one-dimensional hydrogen plasma. In this paper, we summarize the key findings of the workshop and outline plans for future iterations of the code comparison activity.

]]>Atoms doi: 10.3390/atoms11100129

Authors: William S. Porter Daniel W. Bardayan Maxime Brodeur Daniel P. Burdette Jason A. Clark Aaron T. Gallant Alicen M. Houff James J. Kolata Biying Liu Patrick D. O’Malley Caleb Quick Fabio Rivero Guy Savard Adrian A. Valverde Regan Zite

Precise measurements of nuclear beta decays provide a unique insight into the Standard Model due to their connection to the electroweak interaction. These decays help constrain the unitarity or non-unitarity of the Cabibbo&ndash;Kobayashi&ndash;Maskawa (CKM) quark mixing matrix, and can uniquely probe the existence of exotic scalar or tensor currents. Of these decays, superallowed mixed mirror transitions have been the least well-studied, in part due to the absence of data on their Fermi to Gamow-Teller mixing ratios (&rho;). At the Nuclear Science Laboratory (NSL) at the University of Notre Dame, the Superallowed Transition Beta-Neutrino Decay Ion Coincidence Trap (St. Benedict) is being constructed to determine the &rho; for various mirror decays via a measurement of the beta&ndash;neutrino angular correlation parameter (a&beta;&nu;) to a relative precision of 0.5%. In this work, we present an overview of the St. Benedict facility and the impact it will have on various Beyond the Standard Model studies, including an expanded sensitivity study of &rho; for various mirror nuclei accessible to the facility. A feasibility evaluation is also presented that indicates the measurement goals for many mirror nuclei, which are currently attainable in a week of radioactive beam delivery at the NSL.

]]>Atoms doi: 10.3390/atoms11100128

Authors: Ibtissem Hannachi Roland Stamm

Periodic electric fields are found in many kinds of plasmas and result from the presence of collective fields amplified by plasma instabilities, or they are created by external sources such as microwave generators or lasers. The spectral lines emitted by atoms or ions in a plasma exhibit a frequency profile characteristic of plasma conditions, such as the temperature and density of charged particles. The fingerprints of periodic electric fields appear clearly on the line shape for a large range of frequencies and magnitudes of the oscillating electric field. Satellite structures appear near to multiples of the oscillation frequency and redistribute the intensity of the line far from the line center. The modeling of the simultaneous effects of the plasma microfield and of a periodic electric field has been active since the seventies, but it remains difficult to be conducted accurately since the quantum emitter is submitted to several time-dependent electric fields, each with their own characteristic time. We describe here a numerical approach which couples a simulation of the motion of charged plasma particles with an integration of the emitter Schr&ouml;dinger equation. Resulting hydrogen line shapes are presented for different plasmas and periodic fields encountered in laboratory and astrophysical plasmas.

]]>Atoms doi: 10.3390/atoms11100127

Authors: Matthew Redshaw Ramesh Bhandari Nadeesha Gamage Mehedi Hasan Madhawa Horana Gamage Dakota K. Keblbeck Savannah Limarenko Dilanka Perera

Precise and accurate atomic mass data provide crucial information for applications in a wide range of fields in physics and beyond, including astrophysics, nuclear structure, particle and neutrino physics, fundamental symmetries, chemistry, and metrology. The most precise atomic mass measurements are performed on charged particles confined in a Penning trap. Here, we describe the development, status, and outlook of CHIP-TRAP: the Central Michigan University high-precision Penning trap. CHIP-TRAP aims to perform ultra-high precision (&sim;1 part in 1011 fractional precision) mass measurements on stable and long-lived isotopes produced with external ion sources and transported to the Penning traps. Along the way, ions of a particular m/q are selected with a multi-reflection time-of-flight mass separator (MR-TOF-MS), with further filtering performed in a cylindrical capture trap before the ions are transported to a pair of hyperbolic measurement traps. In this paper, we report on the design and status of CHIP-TRAP and present results from the commissioning of the ion sources, MR-TOF-MS, and capture trap. We also provide an outlook on the continued development and commissioning of CHIP-TRAP.

]]>Atoms doi: 10.3390/atoms11100126

Authors: Scott E. Campbell Georg Bollen Alec Hamaker Walter Kretzer Ryan Ringle Stefan Schwarz

The single-ion Penning trap (SIPT) at the Low-Energy Beam Ion Trapping Facility has been developed to perform precision Penning trap mass measurements of single ions, ideal for the study of exotic nuclei available only at low rates at the Facility for Rare Isotope Beams (FRIB). Single-ion signals are very weak&mdash;especially if the ion is singly charged&mdash;and the few meaningful ion signals must be disentangled from an often larger noise background. A useful approach for simulating Fourier transform ion cyclotron resonance signals is outlined and shown to be equivalent to the established yet computationally intense method. Applications of supervised machine learning algorithms for classifying background signals are discussed, and their accuracies are shown to be &asymp;65% for the weakest signals of interest to SIPT. Additionally, a deep neural network capable of accurately predicting important characteristics of the ions observed by their image charge signal is discussed. Signal classification on an experimental noise dataset was shown to have a false-positive classification rate of 10.5%, and 3.5% following additional filtering. The application of the deep neural network to an experimental 85Rb+ dataset is presented, suggesting that SIPT is sensitive to single-ion signals. Lastly, the implications for future experiments are discussed.

]]>Atoms doi: 10.3390/atoms11100125

Authors: Nishita M. Hosea Jobin Jose Hari R. Varma Pranawa C. Deshmukh Steven T. Manson

A procedure to obtain relativistic expressions for photoionisation angular distribution parameters using the helicity formulation is discussed for open-shell atoms. Electric dipole and quadrupole transition matrix elements were considered in the present work, to study the photoionisation dynamics of the 3s electron of the sodium atom in the vicinity of the dipole Cooper minimum. We studied dipole&ndash;quadrupole interference effects on the photoelectron angular distribution in the region of the dipole Cooper minimum. Interference with quadrupole transitions was found to alter the photoelectron angular distribution, even at rather low photon energies. The initial ground and final ionised state discrete wavefunctions of the atom were obtained in the present work using GRASP, and we employed RATIP with discrete wavefunctions, to construct continuum wavefunctions and to calculate transition amplitudes, total cross-sections and angular distribution asymmetry parameters.

]]>Atoms doi: 10.3390/atoms11100124

Authors: Alexander S. Zaytsev Darya S. Zaytseva Sergey A. Zaytsev Lorenzo U. Ancarani Ochbadrakh Chuluunbaatar Konstantin A. Kouzakov Yury V. Popov

The parabolic quasi-Sturmian approach, recently introduced for the calculation of ion&ndash;atom ionizing collisions, is adapted and applied here to the single ionization of helium induced by an intermediate-energy proton impact. Within the method, the ionization amplitude is represented as the sum of the products of the basis amplitudes associated with the asymptotic behavior of the continuum states of the two noninteracting hydrogenic subsystems (e&minus;,He+) and (p+,He+). The p&minus;e interaction is treated as a perturbation in the Lippmann&ndash;Schwinger-type (LS) equation for the three-body system (e&minus;,He+,p+). This LS equation is solved numerically using separable expansions for the proton&ndash;electron potential. We examine the convergence behavior of the transition amplitude expansion as the number of terms in the representation of the p&minus;e interaction is increased and find that, for some kinematic regimes, the convergence is poor. This difficulty, which is absent for a higher proton energy impact, is solved by varying the momentum of the auxiliary proton plane wave introduced into the basis function. Fully differential cross-sections are calculated and compared with experimental data for 75 keV protons and the results obtained with the 3C model.

]]>Atoms doi: 10.3390/atoms11100123

Authors: Victor Varentsov

This study is a further development of our &ldquo;Proposal of a new double-nozzle technique for in-gas-jet laser resonance ionization spectroscopy&rdquo; paper published in the journal Atoms earlier this year. Here, we propose equipping the double-nozzle technique with the RF-only funnel and RF-buncher placed in a gas-jet chamber at a 70 mm distance downstream of the double-nozzle exit. It allows for highly effective extraction into vacuum heavy ion beams, produced in two-steps laser resonance ionization in the argon supersonic jet. We explored the operation of this new full version of the double-nozzle technique through detailed gas dynamic and Monte Carlo trajectory simulations, with the results presented and discussed. In particular, our calculations showed that more than 80% of all nobelium-254 neutral atoms, extracted by argon flow from the gas-stopping cell, can then be extracted into vacuum in a form of pulsed ion beam having low transverse and longitudinal emittance.

]]>Atoms doi: 10.3390/atoms11090122

Authors: Károly Tőkési Saleh Alassaf

For the control of fusion reactors, we need to accurately know all the possible reactions and collisional cross sections. Although large-scale trials have been performed over the last decades to obtain this data, many basic atomic and molecular cross section data are missing and the accuracy of the available cross sections need to be checked. Using the available measured cross sections and theoretical predictions of hydrogen atom ionization by proton impact, critical analysis of the data is presented. Moreover, we also present our recent classical results based on the standard classical trajectory Monte Carlo (CTMC) and quasi-classical trajectory Monte Carlo (C-QCTMC) models. According to our model calculations and comparison with the experimental data, recom-mended cross sections for ionization of hydrogen were presented in a wide range of pro-jectile impact energies. We found that, while in the low energy region, the experimental cross sections are very close to the C-QCTMC results, at higher energies, they are close to the results of our standard CTMC results.

]]>Atoms doi: 10.3390/atoms11090121

Authors: Mohamed Farjallah Dibyendu Sardar Bimalendu Deb Hamid Berriche

In this paper, we extensively study the electronic structure, interactions, and dynamics of the (MgCs)+ molecular ion. The exchanges between the alkaline atom and the low-energy cationic alkaline earths, which are important in the field of cold and ultracold quantum chemistry, are studied. We use an ab initio approach based on the formalism of non-empirical pseudo-potential for Mg2+ and Cs+ cores, large Gaussian basis sets, and full-valence configuration interaction. In this context, the (MgCs)+ cation is treated as an effective two-electron system. Adiabatic potential energy curves and their spectroscopic constants for the ground and the first 20 excited states of 1,3&Sigma;+ symmetries are determined. Furthermore, we identify the avoided crossings between the electronic states of 1,3&Sigma;+ symmetries. These crossings are related to the charge transfer process between the two ionic limits, Mg/Cs+ and Mg+/Cs. Therefore, vibrational-level spacings and the transition and permanent dipole moments are presented and analyzed. Using the produced potential energy data, the ground-state scattering wave functions and elastic cross-sections are calculated for a wide range of energies. In addition, we predict the formation of a translationally and rotationally cold molecular ion (MgCs)+ in the ground-state electronic potential energy through a stimulated Raman-type process aided by ion&ndash;atom cold collision. In the low-energy limit (&lt;1 mK), elastic scattering cross-sections exhibit Wigner law threshold behavior, while in the high-energy limit, the cross-sections act as a function of energy E go as E&minus;1/3. A qualitative discussion about the possibilities of forming cold (MgCs)+ molecular ions by photoassociative spectroscopy is presented.

]]>Atoms doi: 10.3390/atoms11090120

Authors: Evgeny Stambulchik

Stark broadening of Lyman-&alpha; of a hydrogen-like atom in the presence of a strong magnetic field is analyzed. The shape of the central (&pi;) component of the Lorentz&ndash;Zeeman triplet is expressed analytically, taking into account the plasma coupling and microfield dynamic effects. It is shown that in a sufficiently strong magnetic field, the broadening of this component, contrary to the broadening of the lateral (&sigma;) ones, is independent of the magnetic field and, therefore, can be used for the plasma density diagnostics. Comparison with computer simulations at conditions typical for tokamak divertors and white dwarf atmospheres shows a very good agreement.

]]>Atoms doi: 10.3390/atoms11090119

Authors: Dmitry A. Glazov Dmitrii V. Zinenko Valentin A. Agababaev Artyom D. Moshkin Elizaveta V. Tryapitsyna Anna M. Volchkova Andrey V. Volotka

The current status of the theoretical investigation of the bound-electron g factor in lithium-like and boron-like highly charged ions is reported. Some tension between the several theoretical values and measurements is discussed. Then, prospects for future investigations are briefly reviewed.

]]>Atoms doi: 10.3390/atoms11090118

Authors: Klaus Bergmann

The concept of dense and hot plasmas can be used to build up powerful and brilliant radiation sources in the soft X-ray and extreme ultraviolet spectral range. Such sources are used for nanoscale imaging and structuring applications, such as EUV lithography in the semiconductor industry. An understanding of light-generating atomic processes and radiation transport within the plasma is mandatory for optimization. The basic principles and technical concepts using either a pulsed laser or a gas discharge for plasma generation are presented, and critical aspects in the ionization dynamics are outlined within the framework of a simplified atomic physics model.

]]>Atoms doi: 10.3390/atoms11090117

Authors: Dennis Bonatsos Andriana Martinou Spyridon K. Peroulis Theodoros J. Mertzimekis Nikolay Minkov

The last decade has seen a rapid growth in our understanding of the microscopic origins of shape coexistence, assisted by the new data provided by the modern radioactive ion beam facilities built worldwide. Islands of the nuclear chart in which shape coexistence can occur have been identified, and the different microscopic particle&ndash;hole excitation mechanisms leading to neutron-induced or proton-induced shape coexistence have been clarified. The relation of shape coexistence to the islands of inversion, appearing in light nuclei, to the new spin-aligned phase appearing in N=Z nuclei, as well as to shape/phase transitions occurring in medium mass and heavy nuclei, has been understood. In the present review, these developments are considered within the shell-model and mean-field approaches, as well as by symmetry methods. In addition, based on systematics of data, as well as on symmetry considerations, quantitative rules are developed, predicting regions in which shape coexistence can appear, as a possible guide for further experimental efforts that can help in improving our understanding of the details of the nucleon&ndash;nucleon interaction, as well as of its modifications occurring far from stability.

]]>Atoms doi: 10.3390/atoms11090116

Authors: Paul Böhm Yuliia Hrabar Dirk Rudolph Pavel Golubev Luis G. Sarmiento Helena M. Albers John T. Anderson Michael A. Bentley Michael P. Carpenter Christopher J. Chiara Patrick A. Copp Ulrika Forsberg Tianheng Huang Heshani Jayatissa Torben Lauritsen Claus Müller-Gatermann Xesus Pereira-Lopez Walter Reviol Darek Seweryniak Sanna Stolze Sivahami Uthayakumaar Gemma L. Wilson Jin Wu

High-spin nuclear isomers in N&asymp;Z nuclei between doubly magic 40Ca and 56Ni provide an excellent testing ground for the nuclear shell model and questions related to isospin symmetry breaking in the vicinity of the proton drip line. The purpose of the present study is to investigate the possibility of weak electromagnetic decay branches along the decay paths of the 6526-keV 10+ isomer in 54Fe. The isomer was strongly populated by means of the fusion-evaporation reaction 24Mg(36Ar,&alpha;2p)54mFe. The Gammasphere array was used to detect &gamma;-ray cascades emitted from the isomeric state. By means of &gamma;&gamma;&gamma; coincidences, weak non-yrast decay branches can be discriminated, with the isomer&rsquo;s half-life confirmed at T1/2=363(4) ns. The yrast 61+&rarr;21+&nbsp;E4 cross-over transition was interrogated. The observations are compared with shell-model calculations.

]]>Atoms doi: 10.3390/atoms11090115

Authors: Sayon Satpati Tarun Roy Anakuthil Anoop Venkatesan S. Thimmakondu Subhas Ghosal

Fourteen highly reactive isomers of C5H and their ionic counterparts have been theoretically investigated using density functional theory (DFT) and coupled-cluster methods. The linear C5H (l-C5H) radical, pent-1,3-diyn-5-yliden-1-yl (1), along with its cationic form and the cyclic C5H (c-C5H), 1-ethynylcycloprop-1-en-2-yl-3-ylidene (2), have recently been detected in the Taurus Molecular Cloud-1. By using the UCCSD(T)/cc-pCVTZ level of theory, the calculated rotational constants and other spectroscopic parameters are found to be in good agreement with the available experimental data for isomers 1 and 2. Therefore, the current theoretical study may assist synthetic chemists and molecular spectroscopists in detecting other isomers in the laboratory or in the interstellar medium (ISM). Thermodynamically favorable rearrangement schemes for forming low-lying isomers 1, 2, and 3 have also been studied theoretically, and (2&lambda;3-cycloprop-2-en-1-ylidene)ethenylidene (3) with a large dipole moment (&mu; = 4.73 Debye) is proposed to be a plausible candidate for detection in the ISM.

]]>Atoms doi: 10.3390/atoms11080114

Authors: Rasheed Shaik Hari R. Varma Himadri S. Chakraborty

The ground state and photoionization properties of Nax (x = 20, 40, and 92) clusters are investigated using a method based on density functional theory (DFT) in a spherical jellium frame. Two different exchange&ndash;correlation treatments with the Gunnarsson&ndash;Lundqvist parametrization are used: (i) the electron self-interaction correction (SIC) scheme and (ii) the van Leeuwen&ndash;Baerends (LB94) scheme based on the gradient of the electron density. The shapes of the mean-field potentials and bound state properties, obtained in the two schemes, qualitatively agree, but differ in the details. The effect of the schemes on the photoionization dynamics, calculated in linear response time-dependent DFT is compared, in which the broader features are found to be universal. The general similarity of the results in SIC and LB94 demonstrates the reliability of DFT treatments. The study further elucidates the evolution of the ground state and ionization description as a function of the cluster size.

]]>Atoms doi: 10.3390/atoms11080113

Authors: Ankur Mandal

For homogeneous driving, half cycle harmonics and its corresponding half cycle cutoff (HCO) show prominent spectral features, allowing one to produce an isolated attosecond pulse with suitable filtering, or vice versa the retrieval of the driving pulse itself. The temporal profile and spatial dependence of the inhomogeneously enhanced field are two important factors that determine the high harmonic generation (HHG) near a plasmonic nanostructure. This leads us to the question of how the HHG spectra and, in particular, the corresponding half cycle harmonics modify with different types of inhomogeneously enhanced fields. To elucidate this, we have made a comparative study of the HHG in three different types of inhomogeneously enhanced laser pulses by employing the time-dependent Schr&ouml;dinger equation in one dimension. Within our chosen parameter range, the HCO in cutoff and mid-plateau regimes shift towards higher order with the increase of strength of the inhomogeneity in isotropic case. In anisotropic inhomogeneity, the cutoff HCO shifts towards the higher order but the mid-plateau HCO shifts towards lower order with the increase of strength of inhomogeneity. With increasing carrier envelope phase (CEP), the enhanced HCO in the lower-order harmonic region shifts towards higher orders. This shift is nearly linear from near the above threshold to mid-plateau region and becomes saturated in the near cutoff region. The harmonic spectra is modulo-&pi; periodic for the isotropic inhomogeneity and it is modulo-2&pi; periodic for the anisotropic inhomogeneity. This extension of periodicity increases the tunability of the enhanced HCO harmonics with CEP in the anisotropic inhomogeneity than the CEP tuning of the HCO harmonics in the isotropic inhomogeneity or vice versa the retrieval of CEP.

]]>Atoms doi: 10.3390/atoms11080112

Authors: Corey T. Plowman Kade H. Spicer Alisher S. Kadyrov

We extend the two-centre wave-packet convergent close-coupling approach to doubly differential ionisation in proton collisions with H2 to intermediate projectile energies. The results for the doubly differential cross section at projectile energies from 48 to 200 keV are presented as a function of the energy and angle of emitted electrons. We consider a wide range of emission angles from 10 to 160&#8728;, and compare our results to experimental data, where available. Excellent agreement between the presented results and the experimental data was found, especially for emission angles less than 130&#8728;. For very large backward emission angles our calculations tended to slightly overestimate the experimental data when energetic electrons are ejected and the doubly differential cross section is very small. This discrepancy may be due to the large uncertainties in the experimental data in this region and the model target description. Overall, the present results show significant improvement upon currently available theoretical results and provide a consistently accurate description of this process across a wide range of incident energies.

]]>Atoms doi: 10.3390/atoms11080111

Authors: Giuseppe Bevilacqua Valerio Biancalana Yordanka Dancheva

The dynamic response of a Bell-and-Bloom magnetometer to a parallel (to the bias field) time-dependent field is studied by means of a model that goes beyond the commonly assumed quasi-static regime. The findings unveil features that are related to the parametric nature of the considered system. It is shown that for low-amplitude time-dependent fields, different operating conditions are possible and that, besides the commonly reported low-pass filter behavior, a band-pass response emerges. Moreover, we show that a larger amplitude of the time-dependent field makes the parametric nature of the system appear more clearly in the output signal. A harmonic analysis of the latter is numerically performed to highlight and characterize these emerging features.

]]>Atoms doi: 10.3390/atoms11080110

Authors: G. A. Domínguez-Castro

Polarons, quasiparticles resulting from the interaction between an impurity and the collective excitations of a medium, play a fundamental role in physics, mainly because they represent an essential building block for understanding more complex many-body phenomena. In this manuscript, we study the spectral properties of a single impurity mixed with identical bosons in a one-dimensional lattice with power-law hopping. In particular, based on the so-called T-matrix approximation, we show the existence of well-defined quasiparticle branches for several tunneling ranges and for both repulsive and attractive impurity-boson interactions. Furthermore, we demonstrate the persistence of the attractive polaron branch when the impurity-boson bound state is absorbed into the two-body continuum and that the attractive polaron becomes more robust as the range of the hopping increases. The results discussed here are relevant for the understanding of the equilibrium properties of quantum systems with power-law interactions.

]]>Atoms doi: 10.3390/atoms11080109

Authors: Klejdja Xhani Giulia Del Pace Francesco Scazza Giacomo Roati

We investigate the role of vortices in the decay of persistent current states of annular atomic superfluids by solving numerically the Gross&ndash;Pitaevskii equation, and we directly compare our results with the 6Li experiment at LENS data. We theoretically model the optical phase-imprinting technique employed to experimentally excite finite-circulation states in the Bose&ndash;Einstein condensation regime, accounting for imperfections of the optical gradient imprinting profile. By comparing simulations of this realistic protocol to an ideal imprinting, we show that the introduced density excitations arising from imperfect imprinting are mainly responsible for limiting the maximum reachable winding number wmax in the superfluid ring. We also investigate the effect of a point-like obstacle with variable potential height V0 on the decay of circulating supercurrents. For a given obstacle height, a critical circulation wc exists, such that for an initial circulation w0 larger than wc the supercurrent decays through the emission of vortices, which cross the superflow and thus induce phase slippage. Higher values of the obstacle height V0 further favor the entrance of vortices, thus leading to lower values of wc. Furthermore, the stronger vortex-defect interaction at higher V0 leads to vortices that propagate closer to the center of the ring condensate. The combination of both these effects leads to an increase in the supercurrent decay rate for increasing w0, in agreement with experimental observations.

]]>Atoms doi: 10.3390/atoms11070108

Authors: Kevin Scharl Shiqian Ding Georg Holthoff Mahmood Irtiza Hussain Sandro Kraemer Lilli Löbell Daniel Moritz Tamila Rozibakieva Benedict Seiferle Florian Zacherl Peter G. Thirolf

For the realization of an optical nuclear clock, the first isomeric excited state of thorium-229 (229mTh) is currently the only candidate due to its exceptionally low-lying excitation energy (8.338&plusmn;0.024 eV). Such a nuclear clock holds promise not only to be a very precise metrological device but also to extend the knowledge of fundamental physics studies, such as dark matter research or variations in fundamental constants. Considerable progress was achieved in recent years in characterizing 229mTh from its first direct identification in 2016 to the only recent observation of the long-sought-after radiative decay channel. So far, nuclear resonance as the crucial parameter of a nuclear frequency standard has not yet been determined with laser-spectroscopic precision. To determine another yet unknown basic property of the thorium isomer and to further specify the linewidth of its ground-state transition, a measurement of the ionic lifetime of the isomer is in preparation. Theory and experimental investigations predict the lifetime to be 103&ndash;104 s. To precisely target this property using hyperfine structure spectroscopy, an experimental setup is currently being commissioned at LMU Munich. It is based on a cryogenic Paul trap providing long-enough storage times for 229mTh ions, that will be sympathetically cooled with 88Sr+. This article presents a concept for an ionic lifetime measurement and discusses the laser-optical part of a setup specifically developed for this purpose.

]]>Atoms doi: 10.3390/atoms11070107

Authors: James S. Sims Bholanath Padhy María Belén Ruiz Ruiz

The exponentially correlated Hylleraas&ndash;configuration interaction method (E-Hy-CI) is a generalization of the Hylleraas&ndash;configuration interaction method (Hy-CI) in which the single rij of an Hy-CI wave function is generalized to a form of the generic type rij&nu;ije&minus;&omega;ijrij. This work continues the exploration, begun in the first two papers in this series (on the helium atom and on ground and excited S states of Li II), of whether wave functions containing both linear and exponential rij factors converge more rapidly than either one alone. In the present study, we examined not only 1s2&nbsp;1S states but 1s2p&nbsp;1P states for the He I, Li II, Be III, C V and O VII members of the He isoelectronic sequence as well. All 1P energies except He I are better than previous results. The wave functions obtained were used to calculate oscillator strengths, including upper and lower bounds, for the He-sequence lowest (resonance) 1S&rarr;1P transition. Interpolation techniques were used to make a graphical study of the oscillator strength behavior along the isoelectronic sequence. Comparisons were made with previous experimental and theoretical results. The results of this study are oscillator strengths for the 1s2&nbsp;1S&rarr; 1s2p1P He isoelectronic sequence with rigorous non-relativistic quantum mechanical upper and lower bounds of (0.001&ndash;0.003)% and probable precision &le; 0.0000003, and were obtained by extending the previously developed E-Hy-CI formalism to include the calculation of transition moments (oscillator strengths).

]]>Atoms doi: 10.3390/atoms11070106

Authors: Bhushan Bhujang Pragya Das

We investigated the enhanced production of nuclei formed via incomplete fusion (ICF) reactions near and above the Coulomb barrier energies (5&ndash;8 MeV/A). The cross-sections of the evaporation residues formed in the reactions&mdash;11B+124Sn, 10B+124Sn and 11B+122Sn&mdash;were measured using off-line gamma-ray spectrometry. The sum rule model (SRM) by Wilczy&#324;ski et al. predicted the cross-section values too low compared to our experimental results. In earlier studies, the same model has been very successful in explaining ICF reactions at high beam energies (&gt;10 MeV/A). We, therefore, modified the SRM, specifically incorporating the energy dependence in the definition of critical angular momentum &#8467;cr. The resulting modified SRM gave an improved theoretical estimate for the reactions we studied.

]]>Atoms doi: 10.3390/atoms11070105

Authors: Jean-Christophe Pain

In this non-exhaustive review, we discuss the importance of invariant vectors in atomic physics, such as the Laplace&ndash;Runge&ndash;Lenz vector, the Redmond vector in the presence of an electric field, the Landau&ndash;Avron&ndash;Sivardi&egrave;revector when the system is subject to a magnetic field, and the supergeneralized Runge&ndash;Lenz vector for the two-center problem. The application to the Stark and Zeeman effects are outlined. The existence of constants of motion in the charge-dyon system is also briefly mentioned.

]]>Atoms doi: 10.3390/atoms11070104

Authors: Greg A. Riggs Mark E. Koepke Ted S. Lane Thomas E. Steinberger Pawel M. Kozlowski Igor E. Golovkin

We report on the simulation of temperature gradients in tamped NaFMgO target-foil plasma, heated and backlit by z-pinch dynamic hohlraum radiation. Our approach compares the spectroscopic output of a collisional-radiative model (prismspect) with soft X-ray absorption spectra collected on Sandia National Laboratories&rsquo; (SNL) Z Pulsed Power Facility. The pattern of minimum &chi;2 is seen to agree with an efficient, three-parameter model. Results show that a negligible gradient in electron temperature Te is consistent with experimental data, justifying the assumptions of previous work. The predicted sensitivity of line spectra to the gradient-aligned profile of Te is documented for each spectral feature, so that the line-area ratio between a pair of spectral features may be assessed as a proxy for the existence and quantification of such gradients.

]]>Atoms doi: 10.3390/atoms11070103

Authors: Sergey Stremoukhov

The results of a study on the effect of pressure in a medium consisting of a set of gas jets separated by vacuum gaps, interacting with two-color laser fields formed by the fundamental and the second harmonics of a laser, are presented herein. It has been demonstrated that a decrease in pressure leads to a shift in the region of harmonics where quasi-phase matching (QPM) occurs towards shorter wavelength radiation, accompanied by an increase in the efficiency of amplification of these harmonics. A feature of this process is the identical power-law character of the shift in the region and the increase in the efficiency of harmonic QPM amplification. Additionally, the study presents the results of the effect of inaccurately setting the width of the gas jets on the shape of the spectrum of harmonic QPM amplification.

]]>Atoms doi: 10.3390/atoms11070102

Authors: Yong-Chang Zhang Fabian Maucher

It has been shown that quantum fluctuations in dipolar Bose&ndash;Einstein condensates (BECs) lead to a stabilisation against collapse, thereby providing access to a range of states with different symmetries. In this paper, we discuss variational approaches to approximately determine the phase diagrams for dipolar BECs that are trapped along the dipolar orientation and otherwise infinite in the perpendicular direction (thermodynamic limit). The two-dimensional symmetry breaking occurs in the plane perpendicular to the polarisation axis. We show in detail how to derive approximate expressions that are valid in a region where modulations to an otherwise unmodulated perfect superfluid emerge gradually with a small modulation amplitude and compare the results to rigorous numerics.

]]>Atoms doi: 10.3390/atoms11070101

Authors: Nicola Piovella

We present analytic expressions for the scattering of light by an extended atomic cloud. We obtain the solution for the mean-field excitation of different atomic spherical distributions driven by a uniform laser, including the initial build up, the steady state and the decay after the laser is switched off. We show that the mean-field model does not describe subradiant scattering due to the negative interference of the photons scattered by N discrete atoms.

]]>Atoms doi: 10.3390/atoms11060100

Authors: Egor Sergeevich Khramov Valery Alexandrovich Astapenko

We considered the resonance scattering of ultrashort laser pulses (USLP) on the bound electrons of hydrogen-like ions in a dense plasma. A process description was proposed in terms of full scattering probability during the time of pulse action. Dense plasma&rsquo;s effect was demonstrated at the resonance scattering cross-section spectrum, and the probability dependence on USLP carrier frequency and duration was obtained for the cases of isolated ions and ions in a dense plasma.

]]>Atoms doi: 10.3390/atoms11060099

Authors: Anna Kuzmenko Vyacheslav Gauzshtein Eed Darwish Alexander Fix Matvey Kuzin Michael Levchuk Alexey Loginov Dmitriy Nikolenko Igor Rachek Yuriy Shestakov Dmitriy Toporkov Arseniy Yurchenko Bogdan Vasilishin Sergey Zevakov

New results for the T20-component of the tensor-analyzing power of the incoherent negative pion photoproduction are presented. The experiment was performed for the electron beam energy of 800 MeV at the VEPP-3 storage ring in 2021. To extract the T20-component, we used asymmetry with respect to the change in the sign of the tensor polarization of the deuteron target. Identification of the reaction events was carried out by the detection of two protons in coincidence. Experimental data were compared with the results of statistical simulation, considering the interaction between the NN and &pi;N subsystems in the final state of the reaction.

]]>Atoms doi: 10.3390/atoms11060098

Authors: Armin Danner Hartmut Lemmel Richard Wagner Stephan Sponar Yuji Hasegawa

Quantum theory provides us with the best account of microscopic components of matter as well as of radiation. It was introduced in the twentieth century and has experienced a wide range of success. Although the theory&rsquo;s probabilistic predictions of final experimental outcomes is found to be correct with high precision, there is no general consensus regarding what is actually going on with a quantum system &ldquo;en route&rdquo;, or rather the perceivable intermediate behavior of a quantum system, e.g., the particle&rsquo;s behavior in the double-slit experiment. Neutron interferometry using single silicon perfect crystals is established as a versatile tool to test fundamental phenomena in quantum mechanics, where an incident neutron beam is coherently split in two or three beam paths with macroscopic separation of several centimeters. Here, we present quantum optical experiments with these matter-wave interferometers, studying the effect of the quantum Cheshire Cat in some variants, the neutron&rsquo;s presence in the paths of the interferometer as well as the direct test of a commutation relation. To reduce disturbances induced by the measurement, the interaction strength is lessened and so-called weak interactions are exploited by employing pre- and post-selection procedures. All results of the experiments confirm the predictions of quantum theory; the observed behaviors of the neutron between the pre- and post-selection in space and time emphasize striking and counter-intuitive aspects of quantum theory.

]]>Atoms doi: 10.3390/atoms11060097

Authors: Danish Furekh Dar Stephan Fritzsche

In this study, we employ strong field approximation (SFA) to investigate the influence of the number of pulse cycles on above-threshold ionization within the framework of nondipole theory. The SFA enables the analysis of the ionization process under the dominance of the electric field, compared to other factors such as the binding potential of an atom. Nondipole effects, including higher-order multipole fields, can significantly impact ionization dynamics. However, the interaction between nondipole effects and pulse cycles remains unclear. Therefore, we investigate the pulse cycle dependence of ionization and examine peak shifts in Kr and Ar atoms. Our findings have implications for comprehensively understanding the effects of electromagnetic fields on electron behavior. The insights gained from this study provide valuable guidance for future research in strong field ionization.

]]>Atoms doi: 10.3390/atoms11060096

Authors: Sayon Satpati Tarun Roy Sandip Giri Anakuthil Anoop Venkatesan S. Thimmakondu Subhas Ghosal

We have theoretically investigated nine unusual isomers of the molecular formula C5H4 using coupled cluster (CC) and density functional theory (DFT) methods. These molecules possess non-classical structures consisting of two pyramidanes, three planar tetracoordinate carbon (ptC), and four spiro types of isomers. Both the pyramidanes (tetracyclo-[2.1.0.01,3.02,5]pentane; py-1 and tricyclo-[2.1.0.02,5]pentan-3-ylidene; py-2) are minima on the potential energy surface (PES) of C5H4. Among the three isomers containing ptC, (SP4)-spiro [2.2]pent-1-yne (ptC-2) is a minimum, whereas isomer, (SP4)-spiro [2.2]pent-1,4-diene (ptC-1) is a fourth-order saddle point, and (SP4)-sprio[2.2]pent-1,4-diylidene (ptC-3) is a transition state. The corresponding spiro isomers spiro[2.2]pent-1,4-diene (spiro-1), sprio[2.2]pent-1,4-diylidene (spiro-3) and spiro[2.2]pent-4-en-1-ylidene (spiro-4) are local minima, except spiro[2.2]pent-1-yne (spiro-2), which is a second-order saddle point. All relative energies are calculated with respect to the global minimum (pent-1,3-diyne; 1) at the CCSD(T)/cc-pVTZ level of theory. Quantum chemical calculations have been performed to analyze the bonding and topological configurations for all these nine isomers at the B3LYP/6-311+G(d,p) level of theory for a better understanding of their corresponding electronic structures. ptC-2 was found to be thermodynamically more stable than its corresponding spiro counterpart (spiro-2) and possesses a high dipole moment (&mu; = 4.64 D). The stability of the ptC structures with their higher spin states has been discussed.

]]>Atoms doi: 10.3390/atoms11060095

Authors: Trevor Scheuing Jesús Pérez-Ríos

This work presents a theoretical approach for lineshapes of Rydberg excitations in high-density media. In particular, we introduce the quasi-static lineshape theory, leading to a methodic and general approach, and its validity is studied. Next, using 84Sr as a prototypical scenario, we discuss the role of the thermal atoms and core&ndash;perturber interactions, generally disregarded in Rydberg physics. Finally, we present a characterization of the role of Rydberg&ndash;core perturber interactions based on the density and principal quantum number that, beyond affecting the lineshape, could potentially apply to chemi-ionization reactions responsible for the decay of Rydberg atoms in high-density media.

]]>Atoms doi: 10.3390/atoms11060094

Authors: Keren Lin Motoshi Goto Hiroshi Akatsuka

In this study, eight emission lines in the visible wavelength range of neutral helium were used to diagnose the electron density and temperature of the Large Helical Device (LHD) helium plasma instead of the conventional three-line method. The collisional-radiative (CR) model for low-pressure helium plasma was revised to include the optical escape factors for spontaneous transition from the n1P states to the ground state so that the influence of the absorption effect under optically thick conditions could be considered. The developed algorithm was based on fitting the number densities of eight excited states obtained using optical emission spectroscopy (OES). The electron density, electron temperature, ground-state density, and optical escape factors were selected as the fitting parameters. The objective function was set as the summation of the residual errors between the number densities measured in the experiment and those calculated using the revised model. A regularization term was introduced for the optical escape factor and optimized through bias and variance analyses. The results show that the agreement between the number density calculated by the algorithm and its counterpart measured in the experiment was generally improved compared to the method using three lines.

]]>Atoms doi: 10.3390/atoms11060093

Authors: Jacek Bieroń Charlotte Froese Fischer Per Jönsson

The year 2022 marked the 10th anniversary not only of the ATOMS journal but also of the international collaboration on Computational Atomic Structure [...]

]]>Atoms doi: 10.3390/atoms11060092

Authors: Aleksei S. Kornev Vladislav E. Chernov

In this paper, we theoretically study the laser-induced modification of the vibrational parameters of a carbon dioxide molecule regarding its tunnel ionization. Our study predicts a 5% increase in the ionization rate in anti-Stokes channels that corresponds to pumping the &Sigma;u mode up to vai=10. The molecule is imparted with an additional energy from the pre-pumped vibrational states, which is absorbed during ionization. As a result, the tunneling rate increases. This amplification of tunnel ionization of the CO2 gas target can potentially be used for the laser separation of carbon isotopes.

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