Solute-solvent interactions

Abstract A version of the polarizable continuum model is presented in which some of the authors' most recent contributions (Chem. Phys., 150 (1991) 139,151) are included in a unified fashion. The self-consistent solute-solvent dispersion contribution is incorporated in the context of the electrostatic model developed by Miertǔs et al. (Chem. Phys., 55 (1981) 117) using the simple variational procedure proposed by Rinaldi et al. (Chem. Phys. Lett., 125 (1986) 495) and according to Linder's fluctuating dipole model (J. Chem. Phys., 33 (1960) 668). Furthermore, the model is presented to include the effect of electron correlation in the solute up to third order, as well as the decomposition of the solvation energy, taking account of the order and/or the number of bodies. Some results for typical solutes are given.

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