Journal of Chemical Physics, Vol.112, No.7, 3280-3284, 2000
Self-consistent harmonic theory of solvation in glassy systems: Quantum solvation
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. (C) 2000 American Institute of Physics. [S0021-9606(00)51005-8].
Keywords:TIME-CORRELATION FUNCTIONS;MULTIPHONON RELAXATION;J-WALKING;CLUSTERS;DYNAMICS;SOLIDS;OPTIMIZATION;SPECTRA;FLUIDS