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Chemical Reactivity Dynamics and Quantum Chaos in Highly Excited Hydrogen Atoms in an External Field: A Quantum Potential Approach

Department of Chemistry, Indian Institute of Technology, Kharagpur, 721302, India
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Int. J. Mol. Sci. 2002, 3(4), 338-359; https://0-doi-org.brum.beds.ac.uk/10.3390/i3040338
Received: 13 August 2001 / Accepted: 7 January 2002 / Published: 25 April 2002
(This article belongs to the Special Issue Application of Density Functional Theory)
Dynamical behavior of chemical reactivity indices like electronegativity, hardness, polarizability, electrophilicity and nucleophilicity indices is studied within a quantum fluid density functional framework for the interactions of a hydrogen atom in its ground electronic state (n = 1) and an excited electronic state (n = 20) with monochromatic and bichromatic laser pulses. Time dependent analogues of various electronic structure principles like the principles of electronegativity equalization, maximum hardness, minimum polarizability and maximum entropy have been found to be operative. Insights into the variation of intensities of the generated higher order harmonics on the color of the external laser field are obtained. The quantum signature of chaos in hydrogen atom has been studied using a quantum theory of motion and quantum fluid dynamics. A hydrogen atom in the electronic ground state (n = 1) and in an excited electronic state ( n = 20) behaves differently when placed in external oscillating monochromatic and bichromatic electric fields. Temporal evolutions of Shannon entropy, quantum Lyapunov exponent and Kolmogorov – Sinai entropy defined in terms of the distance between two initially close Bohmian trajectories for these two cases show marked differences. It appears that a larger uncertainty product and a smaller hardness value signal a chaotic behavior. View Full-Text
Keywords: Chemical reactivity; Electronegativity; Hardness; Hydrogen atom; Quantum theory of motion(QTM); Quantum chaos; Quantum fluid dynamics(QFD); Chaotic dynamics Chemical reactivity; Electronegativity; Hardness; Hydrogen atom; Quantum theory of motion(QTM); Quantum chaos; Quantum fluid dynamics(QFD); Chaotic dynamics
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MDPI and ACS Style

Chattaraj, P.K.; Maiti, B. Chemical Reactivity Dynamics and Quantum Chaos in Highly Excited Hydrogen Atoms in an External Field: A Quantum Potential Approach. Int. J. Mol. Sci. 2002, 3, 338-359. https://0-doi-org.brum.beds.ac.uk/10.3390/i3040338

AMA Style

Chattaraj PK, Maiti B. Chemical Reactivity Dynamics and Quantum Chaos in Highly Excited Hydrogen Atoms in an External Field: A Quantum Potential Approach. International Journal of Molecular Sciences. 2002; 3(4):338-359. https://0-doi-org.brum.beds.ac.uk/10.3390/i3040338

Chicago/Turabian Style

Chattaraj, P. K., and B. Maiti 2002. "Chemical Reactivity Dynamics and Quantum Chaos in Highly Excited Hydrogen Atoms in an External Field: A Quantum Potential Approach" International Journal of Molecular Sciences 3, no. 4: 338-359. https://0-doi-org.brum.beds.ac.uk/10.3390/i3040338

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