화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.106, No.30, 7018-7025, 2002
A simple method for estimating activation energies of proton-transfer reactions
A simple analytical procedure for estimating activation energies of elementary proton-transfer reactions is proposed and successfully applied to a variety of cases. The procedure is based on a particular partition of the electronic Hamiltonian, which allows the identification of the most important contributions to the activation energy for proton hopping, and yields reliable potential energy profiles, comparable with those obtained at the ab initio HF/MP2 level of computation.