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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-coupling 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 underdamped curves in the time duration of first 1 ps, followed by slow, long-tailed components down to tens of picoseconds. We show that the RISM/mode-coupling framework is applicable rather well for the detailed description of solvation dynamics at the molecular level.

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