An iterative method for calculating the polar component of the molecular solvation gibbs energy under a smooth change in the dielectric permittivity of a solution

F. V. Grigoriev; O. Yu Kupervasser; I. P. Kikot

doi:10.1134/S1990793111060224

An iterative method for calculating the polar component of the molecular solvation gibbs energy under a smooth change in the dielectric permittivity of a solution

F. V. Grigoriev, O. Yu Kupervasser, I. P. Kikot

Research output: Contribution to journal › Article › peer-review

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Abstract

An iterative method for calculating the polar component of the solvation Gibbs energy under a smooth change in dielectric permittivity, both between a substrate and a solvent and in a solvent is formulated on the basis of a previously developed model. The method is developed in the approximation of the local relationship D = ε(r)E between the displacement vectors D and the electric field intensity E.

Original language	English
Pages (from-to)	1019-1022
Number of pages	4
Journal	Russian Journal of Physical Chemistry B
Volume	5
Issue number	6
DOIs	https://doi.org/10.1134/S1990793111060224
State	Published - Dec 2011
Externally published	Yes

Keywords

Electrostatics
Smoothed dielectric permittivity
Solvation energy

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10.1134/S1990793111060224

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An iterative method for calculating the polar component of the molecular solvation gibbs energy under a smooth change in the dielectric permittivity of a solution

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Keywords

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