Abstract
A simple electrostatic analysis is given of the virtual charge (solvaton) model to represent the environment effect on the electronic wave function of a solute immersed in a polarizable surrounding. New features of this model are found. The classical aspects are discussed and secondly the quantal implications are considered. A correct Hartree-Fock-like operator is derived which represents an electron in a molecular orbital subjected to the average effect of the other electrons and to the reaction field produced by the virtual charges on the atomic centers.
A general formalism based on the preceding model is presented in appendix. The final equations have a form similar to Newton's equation to represent a solvated electron. Unlike some other theories in this field, there is no cut-off involved in the evaluation of the molecular integrals.
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Constanciel, R., Tapia, O.: to be published
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Constanciel, R., Tapia, O. On the theory of solvent effects. Theoret. Chim. Acta 48, 75–86 (1978). https://doi.org/10.1007/BF00550242
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DOI: https://doi.org/10.1007/BF00550242