Solvent motions and solvation processes in a short-time regime: effects on excited-state intramolecular processes in solution.

摘要: We propose a method for treating equation of motions atoms taking into account the inertial term with an interaction site model capturing solvent dynamics attributed to in short-time regime, t < 100 fs. show prescription solving which governs development fluctuation number density term, and results van Hove space-time correlation function water are compared those by molecular simulation. Also, procedure is applied study solvation simplest betaine dye molecule pyridinium N-phenoxide excited state. It shown that coupling between fast intramolecular reaction such as charge transfer likely play important role betaine, importance tracking process associated electronic reorganization solute region indicated.