Journal
JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
Volume 538, Issue -, Pages 235-238Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/S0166-1280(00)00692-8
Keywords
atomic charges; Voronoi polyhedra; stockholder charges
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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.
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