PRINCIPLE OF MAXIMUM HARDNESS - AN ABINITIO STUDY

Authors
PAL S VAVAL N ROY R
Citation
S. Pal et al., PRINCIPLE OF MAXIMUM HARDNESS - AN ABINITIO STUDY, Journal of physical chemistry, 97(17), 1993, pp. 4404-4406
Citations number
18
Categorie Soggetti
Chemistry Physical
Journal title
Journal of physical chemistry → ACNP
ISSN journal
00223654
Volume
97
Issue
17
Year of publication
1993
Pages
4404 - 4406
Database
ISI
SICI code
0022-3654(1993)97:17<4404:POMH-A>2.0.ZU;2-X
Abstract
In this paper we test the principle of maximum hardness through an acc urate quantum chemical calculation. Computations include extensive cor relation and relaxation effects for the calculation of ionization pote ntial and electron affinity. The molecule water has been chosen as a p rimary test case.