Theoretical Study of Electron Self-exchange Reactions of Mono -hydrated Transition Metal Ion Pairs in Solution

A new theoretical model is presented for discussing the electron transfer reactivity of the mono -hydrated transition metal ion systems, M²⁺-OH₂/M³⁺-OH₂（M =V, Mn and Fe）. The detailed calculations have been made at UMP2（full）/6-311+G^* level. The electronic tlansmission coefficient is calculated using the ab initio slopes of the Potential energy sulfaces and the coupling matrix element determined from the two-state model and the Slater-type d-electron wave functions.The activation energies and relevant kineties parameters are obtained. The applicability of these models are also discussed.