Applications of a molecular theory of solvation dynamics

Abstract

We describe a recent dielectric theory of solvation dynamics in which the solute and solvent molecules are represented as interaction site models (ISMs), while measurable properties are expressed as averages over the fluctuating local solvent polarization charge density. No mention is made of cavities in a dielectric. The theory is based on linear response to surrogate or renormalized interactions rather than on the factual (bare or exact) interactions that would give the exact response if the calculation were continued to infinite order. Another novel feature is the use of the reference memory function approximation (RMFA), to combine static structure functions with frequency-dependent global properties such as the dielectric function epsilon omega to obtain functions of wavenumber and frequency such as the longitudinal dielectric function epsilon L(k, omega ).