Some remarks on the SCRF theory of solvent effects and the calculation of proton potentials

Abstract

Some aspects concerning the self-consistent reaction field theory of solvent effects are discussed. In particular, the variational solution to the non-linear Schrodinger equation is considered; a necessary and sufficient constraint to be added to the standard variational procedure is discussed. The exact solution of the non-linear equation is presented within the molecular orbital approach; correlation defaults to the Hartree-Fock like solutions are stated. Some thermodynamical correspondences are established with the magnitudes calculated with the self-consistent reaction field theory. Finally, we have commented upon the proton potentials calculated within this theory. An INDO calculation of a water trimer has been used as an example to discuss different types of proton translocation potentials.