CHARGE SEPARATION REACTION IN CLUSTERS OF POLAR-MOLECULES - MD SIMULATIONS

Rate constant of intermolecular electron transfer (ET) in a photoexcit ed donor-acceptor model system solvated by a cluster of polar molecule s has been expressed in terms of the statistical distribution of the e lectrostatic potential energy difference between the reacting sites. T his distribution has been calculated for a particular case of acetonit rile clusters at similar to 120 K by MD computer simulation. The MD va lues of the cluster reorganization energy and the ET rate constant hav e been compared with the corresponding MD results for the donor-accept or pair solvated in bulk acetonitrile and with theoretical predictions based on the continuum model.