ISSN:
0020-7608
Keywords:
Chemistry
;
Theoretical, Physical and Computational Chemistry
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
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
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
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