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Molecular Physics
An International Journal at the Interface Between Chemistry and Physics
Volume 103, 2005 - Issue 6-8: A Special Issue in Honour of Professor Nicholas C. Handy
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Original Articles

Relationships between the chemical potential and electrostatic potentials and fields at nuclei

P. Politzer * Department of Chemistry, University of New Orleans, New Orleans, Louisiana, 70148, USA
&
T. Clark Computer-Chemie-Centrum, Universität Erlangen-Nürnberg, Nägelsbachstraße 25, 91052 Erlangen, Germany
Pages 891-895 | Received 28 Jul 2004, Accepted 28 Sep 2004, Published online: 21 Feb 2007
 
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Abstract

Relationships between the chemical potential and the electrostatic potentials and fields at the nuclei of covalently bonded atoms are presented and tested using HF/6-311 + G(d) calculations. These expressions are designed to be used to construct semi-empirical charge-polarization techniques in the spirit of the equalization of electronegativity in order to be able to determine electron densities from a fast classical scheme.

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