Density functional study of the relationship between energy, hardness, and polarizability of molecules in nonequilibrium situations

Abstract

We have studied the variation of hardness, polarizability, and electronic and nuclear repulsion energy components of molecules in different nonequilibrium situations obtained by bond distortion and also by placing external point charges on the symmetry axis of the molecules. The above quantities are calculated through Kohn-Sham version of spin-polarized density functional theory with nonlocal exchange correlation functional. Interesting correlations have been found to exist between different energy components, hardness, and polarizability. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 917–926, 1997