Atomic charges from modified Voronoi polyhedra

被引：34

作者：

Rousseau, B ^{[1
]}

Peeters, A ^{[1
]}

Van Alsenoy, C ^{[1
]}

机构：

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

来源：

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM | 2001年 / 538卷

关键词：

atomic charges; Voronoi polyhedra; stockholder charges;

D O I：

10.1016/S0166-1280(00)00692-8

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：

A method to calculate atomic charges from modified Voronoi polyhedra is presented. This method, a generalization of the method by Politzer and Harris (P. Politzer, R.R. Harris, J. Am. Chem. Sec., 92 (1970) 6451), yields charges of the same quality as the stockholder method (F.L. Hirshfeld. Theor. Chim. Acta (Berl), 44 (1977) 129), using discrete instead of diffuse boundaries. (C) 2001 Elsevier Science B.V. All rights reserved.

引用

页码：235 / 238

页数：4

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