Direct Dynamics Calculation for the Double Proton Transfer in Formic Acid Dimer

摘要: The dynamics of the double proton transfer in formic acid dimer (FAD) complex has been studied by direct approach with variational transition state theory using multidimensional semiclassical tunneling approximations. High-level ab initio quantum mechanical calculations were performed to estimate energetics transfer. Dimerization energies and barrier height have calculated at G2* level theory, which yields −14.2 8.94 kcal mol-1, respectively. A potential energy surface constructed AM1 Hamiltonian specific reaction parameters (AM1-SRP) are obtained adjusting standard reproduce high-level calculation. minimum path on this other characteristics as needed. two protons transferred synchronously, so possesses D2h symm...