以两态模型为基础,用从头算方法,在DZP[所有原子带极化函数的Dunning(9s,5p)/(3s,2p)]基组水平上对四氰基乙烯与四甲基乙烯间的电子转移进行理论计算.通过孤立给体和受体的几何构型优化,计算了给体的电离能和受体的电子亲和能.计算表明,在光诱导电荷分离之后的返回电子转移处于高放热的Marcus反转区.通过碰撞配合物的结构优化和电荷分离处理,在线性反应坐标近似下得到四甲基乙烯-四氰基乙烯配合物电荷分离反应的双势阱,进而获得反应热,键重组能,以及跃迁能. Based on the two-state model, the ab initio method was used to investigate the interaction between tetracyanoethylene and tetramethylethylene at DZP [Dunning (9s, 5p) / (3s, 2p) The electron transfer energies of the donor and acceptor were calculated by optimizing the geometrical configurations of the isolated donor and acceptor.The calculations show that the return electron transfer after photoinduced charge separation is at High-exothermic Marcus inversion region.By means of structural optimization and charge separation of collisional complexes, a double-well trap of tetramethylethylene-tetracyanoethylene complex charge-separation reaction was obtained under the linear reaction coordinate approximation, and the reaction was obtained Heat, bond recombination energy, and transition energy.