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 ) / 6-31G .

用从头算方法，在HF/6-31++G和CASSCF（ 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。