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Continuum level treatment of electronic polarization in the framework of molecular simulations of solvation effects

Leontyev, I V; Vener, M V; Rostov, Ivan; Basilevsky, M V; Newton, Marshall D


The methodology for the computation of charge transfer reorganization energies was developed. The problem of a consistent separation of inertial and electronic polarization was also solved in a simple continuum electron transfer (ET) theories. The electrostatic component of experimental equilibrium solvation energies was obtained.

CollectionsANU Research Publications
Date published: 2003
Type: Journal article
Source: Journal of Chemical Physics
DOI: 10.1063/1.1605944


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