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

Yong Kong; Ponder, Jay W.
July 1997
Journal of Chemical Physics;7/8/1997, Vol. 107 Issue 2, p481
Academic Journal
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.


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