Systematic study of the parameters determining stockholder charges

Authors
Rousseau, B Peeters, A Van Alsenoy, C
Citation
B. Rousseau et al., Systematic study of the parameters determining stockholder charges, CHEM P LETT, 324(1-3), 2000, pp. 189-194
Citations number
29
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
CHEMICAL PHYSICS LETTERS
ISSN journal
00092614 → ACNP
Volume
324
Issue
1-3
Year of publication
2000
Pages
189 - 194
Database
ISI
SICI code
0009-2614(20000630)324:1-3<189:SSOTPD>2.0.ZU;2-2
Abstract
The stockholder recipe to calculate atomic charges requires the definition of the so-called promolecule density. This density is defined in terms of t he densities of the atoms of the molecule which are determined by their spe ctroscopic state and the level of theory used. In this study the basis set dependence, the effect of the atomic spectroscopic state and electron corre lation upon stockholder charges are investigated. (C) 2000 Elsevier Science B.V. All rights reserved.