应用从头算分子轨道法分别在RHF/6-31G**和UHF/6-31G**水平上对3腔┤┓肿拥幕?S0)和三重激发态(T1)单键旋转异构反应机理进行了研究,优化出反应物和产物在S0态和T1态的4种平衡态和过渡态的几何构型,通过振动分析得到的虚频和计算的内禀反应坐标对过渡态进行了确认,并得到了零点能,根据基态和激发态反应途径分析了光反应机理。计算结果表明,基态和激发态的3腔┤┓肿拥ゼ旃狗从ξ焕萁系停嘏湃菀追⑸永砺凵涎橹ち斯夥从κ笛橹屑钢忠旃固宓拇嬖凇? The ab initio molecular orbital method was used to single-push the 3 × cavity and the triplet excited state (T1) at RHF / 6-31G ** and UHF / 6-31G ** levels respectively Heterogeneous reaction mechanism was studied to optimize the geometry of the four equilibrium and transition states of the reactants and products in the S0 and T1 states. By the virtual frequency obtained by the vibration analysis and the calculated intrinsic reaction coordinate, It was confirmed that the zero point energy was obtained and the photoreaction mechanism was analyzed according to the ground state and the excited state reaction pathway. The calculated results show that the ground state and the excited state of 3  cavity ┤┓ swollen ゼ   旃 从 焕 焕 旃 Huan Department of 焕 萁 萁 system stops  嘏 菀 surging 菀 ⑸   凵 salivary 橹 ち Si partner from the flute 橹Loose steel loyal 旃 solid 宓 thumb 嬖 凇?