Proton transfer reactions in solution

Abstract

We consider models for proton transfer reactions in solution. We present the derivation of the different models and illustrate the problems involved with the different approaches. When determining the rate constants, we utilize the solvent response method using either Hartree-Fock or multiconfigurational self-consistent field (SCF) reference wave functions for calculating the energies of the states, the couplings between the electronic and nuclear subsystems, and the effects of the outer solvent.