Electron Transfer Reaction between M-C_6H_6 and M^+-C_6H_6 Complexes in the Gas Phase: Density Functional Theory Study

摘要

DFT/BLYP method is used to theoretically investigate the electron transfer （ET） reactions between M （Li, Na, Mg）-C6H6 and M+-C6H6 complexes in the gas phase. The geometry optimization of the precursor complexes and the transition state in the process of ET reaction was performed at 6-31G basis set level. The activation energy. the coupling matrix element and the rate constant of the ET reaction are calculated at semi-quantitative level.