Polar solvation dynamics:A combination of the reference interaction-site model and mode-coupling theories

摘要

We employ the reference interaction-site model (RISM) theory for solvation dynamics of simple ions in acetonitrile.For the description of time evolution of solvent relaxation,we apply the mode-cou9pling theory recently developed by Yamaguchi and coworkers [Mol.Phys.101,1211 (2003)].The combination of the RISM/mode-coupling theory is used for the calculation of the dynamic response function,S_S(t),which measures the relaxation of average energy of the solute-solvent system.S_S(t) decays with the Gaussian plus under damped curves in the time duration of first 1 ps.followed by slow,long-tailed components down to tens of picoseconds.We show tht the RISM/mode-coupling framework is applicable rather well for the detailed description of solvation dynamics at the moleculawr level.