论文信息 - Comment on “New strategies to incorporate the solvent polarization in self-consistent reaction field and free-energy perturbation simulations” [J. Chem. Phys. 103, 10183 (1995)]

Comment on “New strategies to incorporate the solvent polarization in self-consistent reaction field and free-energy perturbation simulations” [J. Chem. Phys. 103, 10183 (1995)]

Expressions for the solute polarization and distortion components of the free energy of solvation, proposed by Luque, Bofill, and Orozco, are analyzed in terms of the Rayleigh–Schrodinger perturbation theory applied to the nonlinear Schrodinger equation of the self-consistent reaction field model. At the second order, as far as nonlinearity effects are neglected, the distortion energy is equal to the negative of the polarization energy. This equality does not hold for the self-consistent second-order case.

János G. Ángyán

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