Non-Equilibrium Solvation Effect on Condensed Phase Reaction Mechanism

Abstract

The reaction rate theory in condensed phase has been well established on the assumption of chemical equilibrium between solute and solvent interaction. Nom-equilibrium effects, however, arise in high pressured solution reactions or in excited state ultrafast reactions, where the solute-solvent equilibrium is broken down. The present study evaluate the non-equilibrium effects by means of Fokker-Planck type stochastic differential equations with ballistic-TST sink term along the chemical reaction coordinate.