Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

3-1998

Journal or Book Title

Journal of Chemical Physics

Volume

108

Issue

12

First Page

4772

Last Page

4781

DOI

10.1063/1.475888

Abstract

The accuracy and efficiency of an approximate formula for the intermolecular Pauli repulsion between closed shell molecules, derived earlier [Mol. Phys. 89, 1313 (1996)], is demonstrated for dimers of H2O, CH3OH, CH2Cl2, CH3CN, (CH3)2CO, and (CH3)2SO. The energy derivative with respect to a Cartesian coordinate and rigid rotation about the center-of-mass (torques) are presented. The Pauli repulsion energy term is then combined with the Coulomb and classical induction energy terms of the effective fragment potential method [J. Chem. Phys. 105, 1968, 11081 (1996)] to give a general intermolecular interaction potential. This potential is applied to water and methanol clusters.

Comments

The following article appeared in Journal of Chemical Physics 108 (1998: 4772, and may be found at doi:10.1063/1.475888.

Rights

Copyright 1998 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

Copyright Owner

American Institute of Physics

Language

en

File Format

application/pdf

Included in

Chemistry Commons

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