MAXIMUM HARDNESS IN P-6 ISOMERS

Authors
WARREN DS GIMARC BM
Citation
Ds. Warren et Bm. Gimarc, MAXIMUM HARDNESS IN P-6 ISOMERS, International journal of quantum chemistry, 49(3), 1994, pp. 207-213
Citations number
11
Categorie Soggetti
Chemistry Physical
Journal title
International journal of quantum chemistry → ACNP
ISSN journal
00207608
Volume
49
Issue
3
Year of publication
1994
Pages
207 - 213
Database
ISI
SICI code
0020-7608(1994)49:3<207:MHIPI>2.0.ZU;2-D
Abstract
Parr and Chattaraj proposed a principle of maximum hardness for stable molecular structures. Pearson and Palke used ab initio SCF MO calcula tions for ammonia and ethane to demonstrate the operation of the princ iple. In this paper, we present ab initio SCF MO results for five isom eric forms of the homoatomic P-6 cluster as further support for the pr inciple of maximum hardness. (C) 1994 John Wiley & Sons, Inc.