Abstract
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.
Highlights
The chaotic ionization of hydrogen atoms [1,2,3] in highly excited states by microwave fields has become an important area of research for both experimentalists [1,2,3,4,5,6,7] and theoreticians [4]
The formalism is termed as quantum fluid density functional theory [61] which has been applied in understanding ion – atom collisions [61,62,63], atom – field interactions [64,65] and electronegativity [51,66], hardness [66,67,68] and entropy dynamics [68] in a chemical reaction
Concluding Remarks Quantum potential based theories are adopted to study the reactivity dynamics and chaos of a hydrogen atom in its ground and excited electronic states interacting with z – polarized laser pulses of different colors
Summary
The chaotic ionization of hydrogen atoms [1,2,3] in highly excited states by microwave fields has become an important area of research for both experimentalists [1,2,3,4,5,6,7] and theoreticians [4]. In the present work we study the interaction of a hydrogen atom in its ground electronic state and an excited electronic state with laser fields of different colors.
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