Studies on the mechanism for the bimolecular metathesis reaction CH3+HCl double left right arrow CH4+Cl

The geometry optimization of the transition state, the precursor complex an d the successor complex was performed at the 6-311G* basis set level. From the analysis of the vibrational frequency of the precursor complex, transit ion state, successor complex and the isolated state, the reaction mechanism was derived winch was complicated with the bond-rupture electron transfer theory. The atom H in molecule HCl attacks the atom C, forming a transition state via the precursor complex and the electron-transfer happens in precu rsor complex. And the active energy, electronic coupling matrix element, th e reorganization energy, and the reaction rate are obtained.