Heterogeneous solvation:An ab initio approach

摘要

A multiconfigurational self-consistent reaction field (MCSCRF) method is presented for solvation of a molecule on a metal surface.We assume that the molecular system is enclosed in a half-spherical cavity and adsorbed on the surface of a perfect conductor.The half-spherical cavity is embedded in a linear,homogeneous,isotropic dielectric medium.A multiconfigurational self-consistent reaction field linear response method is presented for calculating frequency dependent polarizabilities as well as electronic excitation energies and transition moments of a solvated molecule on a metal surface.