ISSN:
0020-7608
Keywords:
quantum fluid density functional theory
;
quantum theory of motion
;
time-dependent processes
;
electronegativity
;
hardness
;
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
A quantum fluid density functional theory has been developed through an amalgamation of the quantum fluid dynamics and the time-dependent density functional theory. It is used in studying typical time-dependent processes like ion-atom collisions and atom-field interaction. Temporal evolution of chemical reactivity parameters as electronegativity, hardness, entropy, and polarizability is monitored for a He atom in its ground and excited states interacting with an external electric field and an incoming proton. It is observed that these reactivity parameters either remain static or oscillate with the external field in the atom-field interaction case, whereas during the collision process, hardness and entropy maximize and polarizability minimizes for both the electronic states of the atom. The possibility of a quantum theory of motion within the purview of this quantum fluid density functional framework is also explored. © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 279-291, 1998
Additional Material:
9 Ill.
Type of Medium:
Electronic Resource
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