Energetic and dynamical aspects of proton transfer reactions in solution

Abstract

Several energetic and dynamical aspects of proton transfers are treated. The effect of intrinsic barrier asymmetry on BEBO calculated Brönsted plots is investigated, and contributions to work terms are also considered. The dynamics of transfer of a light particle between two heavier ones is discussed for a particular potential energy surface, making use of classical trajectories, semiclassical concepts, and a previous quantum study. The question of nonequilibrium polarization of solvent is also considered.