Abstract: the semiclassical model for nonadiabatic electron transfer has been described.Some new features for the relations between the energy barrier (E_c) at the crossing point and the activation energy(E_a) in the Arrhenius rate law have been revealed.The complex, reac tants, and the transition state for the colinear reaction have been optimized at 4-31G augmented with a set of anion diffuse functions. After a successful UHF SCFcalcula tion due to a electron-located initial guess, the authors have obtained the electron transfer matrix element V_AB=7. 0 kJ/mol, the energy barrier E_c=28. 4 kJ/mol, the rate constant k=9. 2×10⁸/s at 300 K. The discussions for the theoretical model and the calculated results have been made.

Key words: Nonadiabatic electron transfer, Weak coupling, Electron transfer matrix ele ment, Landau-Zener model