Systematic study of the parameters determining stockholder charges

被引：108

作者：

Rousseau, B ^{[1
]}

Peeters, A ^{[1
]}

Van Alsenoy, C ^{[1
]}

机构：

[1] Univ Instelling Antwerp, Dept Chem, B-2610 Antwerp, Belgium

来源：

CHEMICAL PHYSICS LETTERS | 2000年 / 324卷 / 1-3期

关键词：

D O I：

10.1016/S0009-2614(00)00585-6

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The stockholder recipe to calculate atomic charges requires the definition of the so-called promolecule density. This density is defined in terms of the densities of the atoms of the molecule which are determined by their spectroscopic state and the level of theory used. In this study the basis set dependence, the effect of the atomic spectroscopic state and electron correlation upon stockholder charges are investigated. (C) 2000 Elsevier Science B.V. All rights reserved.

引用

页码：189 / 194

页数：6

共 31 条

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