Journal article
Local hardness equalization: Exploiting the ambiguity
Abstract
In the density-functional theory of chemical reactivity, the local hardness is known to be an ambiguous concept. The mathematical structure associated with this problematic situation is elaborated and three common definitions for the local hardness are critically examined: the frontier local hardness [S. K. Ghosh, Chem. Phys. Lett. 172, 77 (1990)], the total local hardness [S. K. Ghosh and M. Berkowitz, J. Chem. Phys. 83, 2976 (1985)], and the …
Authors
Ayers PW; Parr RG
Journal
The Journal of Chemical Physics, Vol. 128, No. 18,
Publisher
AIP Publishing
Publication Date
May 14, 2008
DOI
10.1063/1.2918731
ISSN
0021-9606