Self-consistent harmonic theory of solvation in glassy systems: Quantum solvation

Abstract

The self-consistent harmonic theory developed in the preceding paper for the study of classical solvation dynamics in glassy media is extended to treat quantum solvation. In particular, a quantum set of optimized normal modes and a methodology for calculating, quantum mechanically, all multiphonon contributions to solvation are presented. The simulation of solvation dynamics in a low temperature glass shows nontrivial quantum effects. The relationship between the quantum theory presented in this work and previous theories is discussed.