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Chemical reactivity dynamics within a quantum fluid density functional framework

P. K. Chattaraj ( pkc-AT-chem-DOT-iitkgp-DOT-ernet-DOT-in.gif )
Department of Chemistry, Indian Institute of Technology, Kharagpur - 721302, India.

Dynamics of chemical reactivity parameters like electronegativity, hardness, polarizability, electrophilicity index etc. has been studied by solving a generalized nonlinear Schrodinger equation for typical time - dependent problems like ion - atom collisions and atom - field interactions. Dynamical variants of popular electronic structure principles like electronegativity equalization principle, HSAB principle,maximum hardness principle and minimum polarizability principle are now understood better.