Promotion of the proton transfer reaction by the intermolecular stretching mode: Application of the twohyphen;dimensional finite element method to the nuclear Schrouml;dinger equation

摘要

A model Hamiltonian is proposed to analyze the recently observed promotion of the proton transfer reaction by the intermolecular stretching vibrational mode. The Schrouml;dinger equation was solved numerically with the twohyphen;dimensional finite element method. The contour maps of the wave functions clearly indicate that when the intermolecular stretching mode is excited, the proton transfers from one site to the other over the ridge, taking the detour path. Only when the intermolecular mode is in the lowest states, does the proton transfer under the barrier with the tunneling mechanism. It is demonstrated that the full twohyphen;dimensional analysis is necessary in the analysis of the large amplitude mode coupling and that the finite element method is a powerful tool to solve the Schrouml;dinger equation for the nuclear motion in molecules.