Solvation dynamics in electronically polarizable solvents: Theoretical treatment using solvent-polarizable three-dimensional reference interaction-site model theory combined with time-dependent density functional theory.

摘要: The theory of solvation structure in an electronically polarizable solvent recently proposed by us, referred to as the "solvent-polarizable three-dimensional reference interaction-site model theory," is extended dynamics this study through combination with time-dependent density functional theory. Test calculations are performed on charge-transfer systems water, and effects electronic polarizability examined. slightly retards dynamics. This ascribed decrease curvature nonequilibrium free energy profile along coordinate. relaxation bimodal, faster slower modes assigned reorientational translational modes, respectively, was already reported surrogate combined site-site Smoluchowski-Vlasov equation. path coordinate a little higher than minimum because mode fixed time scale relaxation.