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Electrostatic potentials and fields from density expansions of deformed atoms in molecules

✍ Scribed by J. Fernández Rico; R. López; I. Ema; G. Ramírez

Publisher
John Wiley and Sons
Year
2004
Tongue
English
Weight
180 KB
Volume
25
Category
Article
ISSN
0192-8651

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✦ Synopsis

Abstract

The exact representation of the molecular density by means of atomic expansions, consisting in spherical harmonics times analytical radial factors, is employed for the calculation of electrostatic potentials, fields, and forces. The resulting procedure is equivalent to an atomic multipolar expansion in the long‐range regions, but works with similar efficiency and accuracy in the short‐range region, where multipolar expansions are not valid. The performances of this procedure are tested on the calculation of the electrostatic potential contour maps and electrostatic field flux lines of water and nitrobenzene, computed from high‐quality molecular electron densities obtained with Slater basis sets. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1347–1354, 2004

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