Reaction-field–supermolecule approach to calculation of solvent effects

Abstract

The self-consistent reaction-field formalism has been implemented into the AM1 and MNDO molecular structure codes and has been used to calculate the solvation energies of water and ions in aqueous solution. The interaction of nearby solvent molecules with the solute has been included explicitly by combining the reaction-field formalism with the supermolecule model. The self-consistent reaction-field method was also used to study dielectric effects on tautomeric equilibria. The agreement with the experimental results is good and indicates the usefulness of the combined reaction-field–supermolecule approach for studying solvent effects on chemical processes.