SEMIEMPIRICAL ELECTRONIC-STRUCTURE METHODS

Authors
Citation
Jn. Murrell, SEMIEMPIRICAL ELECTRONIC-STRUCTURE METHODS, Journal of molecular structure. Theochem, 424(1-2), 1998, pp. 93-99
Citations number
54
Categorie Soggetti
Chemistry Physical
ISSN journal
01661280
Volume
424
Issue
1-2
Year of publication
1998
Pages
93 - 99
Database
ISI
SICI code
0166-1280(1998)424:1-2<93:SEM>2.0.ZU;2-4
Abstract
The development of semi-empirical electronic structure methods from th e early 1930s to the present day is reviewed. The emphasis is on the v alence bond and molecular orbital treatments of molecules but some cov erage of solids is given, in so far as it follows chemical models. The current position of such theories in respect of the conceptual insigh t they provide and their success for predictions of chemical propertie s is examined. (C) 1998 Elsevier Science B.V.