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- W2051249352 abstract "The paper introduces a valence bond (VB) method that incorporates a polarizable continuum model of solvation, the self-consistent reaction field model. The solvation model achieves self-consistency for the charge density of the solute based on a linear combination of VB structures that interact with the reaction field of the solvent. The coupling of VB calculations with a solvent model enables one to compute the ab initio energy profiles of individual VB structures that contribute to a given state and to quantify the VB parameters of the VB state correlation diagram model in solution. Test calculations for a few systems show the validity of the method, which adds to the increasing capabilities of ab initio VB methodology." @default.
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- W2051249352 date "2004-06-17" @default.
- W2051249352 modified "2023-10-18" @default.
- W2051249352 title "VBPCM: A Valence Bond Method that Incorporates a Polarizable Continuum Model" @default.
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- W2051249352 doi "https://doi.org/10.1021/jp049467c" @default.
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