摘要
A new ab-initio method of computing reorganization energy (RE) for the electron transfer (ET) reaction between M-H and M+-H system is presented. Values of RE from precise RE definition and the George-Griffith-Marcus (GGM) model were obtained and compared with the RE obtained from the experimental spectroscopic data. Results show that in the gaseous phase, ET reactions by the new method can give better values than classical GGM model.
A new ab-initio method of computing reorganization energy (RE) for the electron transfer (ET) reaction between M-H and M+-H system is presented. Values of RE from precise RE definition and the George-Griffith-Marcus (GGM) model were obtained and compared with the RE obtained from the experimental spectroscopic data. Results show that in the gaseous phase, ET reactions by the new method can give better values than classical GGM model.
