Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

5-2000

Journal or Book Title

Journal of Chemical Physics

Volume

112

Issue

17

First Page

7300

Last Page

7306

DOI

10.1063/1.481370

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.

Comments

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

Rights

Works produced by employees of the U.S. Government as part of their official duties are not copyrighted within the U.S. The content of this document is not copyrighted.

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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