Statistical analysis of distributed multipoles derived from molecular electrostatic potentials

A simple way to obtain distributed electric multipoles on a selection of sites in a molecule is described. The method is based on a statistical analysis of the multipole components aimed at reproducing the electrostatic potential created by the molecular charge distribution on a grid of points aroun...

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Bibliographic Details
Published in:Molecular physics 1998-08, Vol.94 (6), p.881-895
Main Authors: CHIPOT, CHRISTOPHE, ÁNGYÁN, JÁNOS G., MILLOT, CLAUDE
Format: Article
Language:English
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Summary:A simple way to obtain distributed electric multipoles on a selection of sites in a molecule is described. The method is based on a statistical analysis of the multipole components aimed at reproducing the electrostatic potential created by the molecular charge distribution on a grid of points around the molecule. Applications to hydrogen fluoride, water, carbon tetrafluoride, carbon tetrachloride, dichloro-difluoro-methane, methanol and formaldehyde are presented to illustrate this novel approach.
ISSN:0026-8976
1362-3028
DOI:10.1080/002689798167458