Abstract
A mean field theory for the study of solvent effects that considers polarizable solvent molecules is proposed. The model, which combines quantum chemistry and simulation calculations, splits the system into three parts: 1. (a) the solute, treated quantum-mechanically; 2. (b) polarizable solvent molecules, whose positions are obtained from molecular dynamics data; 3. (c) a dielectric continuum. An averaged solvent electrostatic potential, obtained by averaging over the solvent configurations, is included in the solute Hamiltonian and electric and energy properties are obtained. The method provides results for the dipole moment and solute-solvent interaction which agree with the experimental values and with the results obtained by other workers.
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