四氰基乙烯—四甲基乙烯体系光诱导电子转移的溶剂效应及电荷分离激发态研究

用从头算方法，在HF/6-31 G^**和CASSCF（8，8）/6-31G^*基组水平上对四氰基乙烯与四甲基乙烯间电子转移的溶剂效应及电荷分离激发态进行了理论计算与研究。通过对给、受体各种几何构型的优化，计算了孤立给、受体之间的电荷分离反应热。在假定碰撞络合物形成过程中给、受体内部结构不发生变化的前提下，通过优化给、受体中心间距的方法，找出了络合物的稳定构型。计算了水溶剂及二氯甲烷溶剂中两种稳定构型络合物的电荷分离激发态，计算结果表明光激发可以直接导致体系的电荷分离。

Investigation of the solvent effect of the photoinduced electron transfer and charge-separated excited state between tetracyanothylene and tetramethylethylene

Theoretical calculation has been performed for the solvent effect and charge-separated excited state between tetracyanoethylene(TCEN)and tetramethylethylene(TME)by use of the ab initio method at the level of HF/6-31++G ** and CASSCF(8,8)/6-31G *.After geometric optimizations of the isolated donor and acceptor,bond reorganization energy for the charge separation between the isolated donor and acceptor has been calculated.Presuming the inner structure unchanged when the collided complex forms.They have obtained the stabilization energies of the complexes by optimizing the center-center distances between the donor and acceptor .The charge-separated excited states of the two relatively stable conformations in the solvent of water and dichloromethane have been calculated.The calculated results indicate that photoexcitation can directly lead to the charge separation of the excited state.