SIMPLIFIED MODELS FOR HARDNESS KERNEL AND CALCULATIONS OF GLOBAL HARDNESS

Authors
LIU SB DEPROFT F PARR RG
Citation
Sb. Liu et al., SIMPLIFIED MODELS FOR HARDNESS KERNEL AND CALCULATIONS OF GLOBAL HARDNESS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(37), 1997, pp. 6991-6997
Citations number
44
Categorie Soggetti
Chemistry Physical
Journal title
The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory → ACNP
ISSN journal
10895639
Volume
101
Issue
37
Year of publication
1997
Pages
6991 - 6997
Database
ISI
SICI code
1089-5639(1997)101:37<6991:SMFHKA>2.0.ZU;2-9
Abstract
Reported in this paper are simplified models for the hardness kernel e ta(r,r') and theoretical values of the global hardness for the first 5 4 neutral atoms calculated using these models. It is found that a part icularly simple model for the hardness kernel, eta(r,r')=1/\r-r'\ + C, where C is a constant, generates good results for the global hardness eta. Both main-group elements and transition metal elements are consi dered, as are various conventional models, in approximating energy com ponents.