Atomic charges from modified Voronoi polyhedra

Authors
Rousseau, B Peeters, A Van Alsenoy, C
Citation
B. Rousseau et al., Atomic charges from modified Voronoi polyhedra, J MOL ST-TH, 538, 2001, pp. 235-238
Citations number
25
Categorie Soggetti
Physical Chemistry/Chemical Physics
Journal title
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
ISSN journal
01661280 → ACNP
Volume
538
Year of publication
2001
Pages
235 - 238
Database
ISI
SICI code
0166-1280(20010330)538:<235:ACFMVP>2.0.ZU;2-W
Abstract
A method to calculate atomic charges from modified Voronoi polyhedra is pre sented. This method, a generalization of the method by Politzer and Harris (P. Politzer, R.R. Harris, J. Am. Chem. Sec., 92 (1970) 6451), yields charg es of the same quality as the stockholder method (F.L. Hirshfeld. Theor. Ch im. Acta (Berl), 44 (1977) 129), using discrete instead of diffuse boundari es. (C) 2001 Elsevier Science B.V. All rights reserved.