Simulation of the Double Proton Transfer Dynamics in the Benzoic Acid Dimer

Abstract

A numerical simulation of the rate constants of the double proton transfer in the benzoic acid dimer at partial and complete deuteration of hydrogen bonds in the dimer as well as at different hydrostatic pressures applied to the sample has been carried out on the basis of the model of a multistage process activated by equilibrium radiation. It has been shown that this model, as opposed to the known approach based on the synthesis of two processes — activation (Boltzmann–Arrhenius model) and molecular tunneling (Goldanskii model) — can describe both low- and high-temperature rate constants of reactions using a single set of parameters characterizing the process of interaction of the transforming molecule with the thermal field.