Abstract
AbstractThe geometry optimization of the transition state, the precursor complex and the successor complex was performed at the 6–311G* basis set level. From the analysis of the vibrational frequency of the precursor complex, transition state, successor complex and the isolated state, the reaction mechanism was derived which was complicated with the bond‐rupture electron transfer theory. The atom H in molecule HCI attacks the atom C, forming a transition state via the precursor complex and the electron‐transfer happens in precursor complex. And the active energy, electronic coupling matrix element, the reorganization energy, and the reaction rate are obtained.
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