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Calculation of the reaction field due to off-center point multipoles.

Authors :
Yong Kong
Ponder, Jay W.
Source :
Journal of Chemical Physics. 7/8/1997, Vol. 107 Issue 2, p481. 12p. 2 Graphs.
Publication Year :
1997

Abstract

Presents general methods for calculating the reaction field generated by a set of off-center point multipoles in a spherical cavity. Generalization of Kirkwood's original theory for an arbitrary charge distribution; Incorporation of reaction field effects in computation of induced dipole moments; Use of reaction field energy terms with empirical potential energy functions.

Details

Language :
English
ISSN :
00219606
Volume :
107
Issue :
2
Database :
Academic Search Index
Journal :
Journal of Chemical Physics
Publication Type :
Academic Journal
Accession number :
4374718
Full Text :
https://doi.org/10.1063/1.474409