AB-INITIO SCF STUDY OF MAXIMUM HARDNESS AND MAXIMUM MOLECULAR VALENCYPRINCIPLES

Authors
CHATTARAJ PK NATH S SANNIGRAHI AB
Citation
Pk. Chattaraj et al., AB-INITIO SCF STUDY OF MAXIMUM HARDNESS AND MAXIMUM MOLECULAR VALENCYPRINCIPLES, Chemical physics letters, 212(3-4), 1993, pp. 223-230
Citations number
32
Categorie Soggetti
Physics, Atomic, Molecular & Chemical
Journal title
Chemical physics letters → ACNP
ISSN journal
00092614
Volume
212
Issue
3-4
Year of publication
1993
Pages
223 - 230
Database
ISI
SICI code
0009-2614(1993)212:3-4<223:ASSOMH>2.0.ZU;2-R
Abstract
Ab initio SCF calculations using the 6-31G* basis set have been perfo rmed on a number of molecules in order to test the validity of maximum hardness and maximum molecular valency principles. It has been observ ed that the former is valid under a variety of bonding situations, whi le the latter breaks down in the case of highly ionic molecules.