Application of the Langevin dipoles and virtual charges to study of the effects of equilibrium and non-equilibrium solvation

Techniques are proposed for study of ‘equilibrium’ and ‘non-equilibrium’ solvation using two methods: of Langevin dipoles and virtual charges. The techniques are tested on reproducing solvent reorganization energies in electron transfer reactions of some organic compounds in aqueous and organic solv...

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Bibliographic Details
Published in:Journal of molecular liquids 1992, Vol.51 (3), p.139-159
Main Authors: Edelstein, Leonid L., Dorogan, Igor V., Ya. Simkin, Boris, Sheykhet, Igor I.
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Effects of atomic and molecular interactions on electronic structure
Electronic structure of atoms, molecules and their ions: theory
Environmental and solvent effects
Exact sciences and technology
Physics
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Summary:Techniques are proposed for study of ‘equilibrium’ and ‘non-equilibrium’ solvation using two methods: of Langevin dipoles and virtual charges. The techniques are tested on reproducing solvent reorganization energies in electron transfer reactions of some organic compounds in aqueous and organic solvents
ISSN:0167-7322
1873-3166
DOI:10.1016/0167-7322(92)80081-R