Thermochemistry of solvation: A self-consistent three-dimensional reference interaction site model approach
نویسندگان
چکیده
We developed a self-consistent three-dimensional reference interaction site model integral equation theory with the molecular hypernetted chain closure ~SC-3D-RISM/HNC! for studying thermochemistry of solvation of ionic solutes in a polar molecular solvent. It is free from the inconsistency in the positions of the ion–solvent site distribution peaks, peculiar to the conventional RISM/HNC approach and improves the predictions for the solvation thermodynamics. The SC-3D-RISM treatment can be readily generalized to the case of finite ionic concentrations, including the consistent dielectric corrections to provide a consistent description of the dielectric properties of ion–molecular solution. The proposed theory is tested for hydration of the Na and Cl ions in ambient water at infinite dilution. An improved agreement of the ion hydration structure and thermodynamics with molecular simulation results is found as compared to the conventional RISM/HNC treatment. © 2000 American Institute of Physics. @S0021-9606~00!51941-2#
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