Evaluation of Charge Penetration between Distributed Multipolar Expansions

Date
2000-05-01
Authors
Freitag, Mark
Gordon, Mark
Jensen, Jan
Stevens, Walter
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Altmetrics
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Chemistry
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Abstract

A formula to calculate the charge penetration energy that results when two charge densities overlap has been derived for molecules described by an effective fragment potential (EFP). The method has been compared with the ab initio charge penetration, taken to be the difference between the electrostatic energy from a Morokuma analysis and Stone’s Distributed Multipole Analysis. The average absolute difference between the EFP method and the ab initio charge penetration for dimers of methanol, acetonitrile, acetone, DMSO, and dichloromethane at their respective equilibrium geometries is 0.32 kcal mol−1.

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This article is from Journal of Chemical Physics 112 (2000): 7300, doi:10.1063/1.481370.

Keywords
Ab initio calculations, Carrier density, Electrostatics
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