Molecular-dynamics simulation for a model nonadiabatic proton transfer reaction in solution

Abstract

It is shown how a dynamical theory for proton transfer rates in solution can be implemented in a molecular‐dynamics simulation for a model reaction system. The reaction is in the nonadiabatic limit, in which the transfer occurs via quantum tunneling of the proton. The importance of the coupling of the proton to the solvent and to an intramolecular vibration is illustrated, and the simulation results are successfully compared with analytic rate‐constant expressions in several limiting regimes.