摘要
本文建议一种Ｈüｃｋｅｌ－Ｈｕｂｂａｒｄ参数化法，并用Ｈüｃｋｅｌ－Ｈｕｂｂａｒｄ理论首次计算了氮叶立德［２，３］和氢［１，３］σ键迁移反应的基态和低激发态势能面，根据计算得到的势能面，对相应的基态和激发态反应途径进行了讨论，得到有价值的结论。
In this article,a Hckel-Hubbard(H-H)parametrization has been proposed.With the H-H parameters obtained,the authors first calculated the potential energy surfaces for the ground states and low-lying exited states of nitrogen ylide[2,3] and hydrogen[1,3]sigmatropic rearrangements in the frame of H-H theory,Based on the calculated potential energy surfaces,the possible mechanisms of these ground state and excited state reactionswere discussed.and valuable conclusions were obtained.
出处
《高等学校化学学报》
CSCD
北大核心
1994年第7期1030-1033,共4页
Chemical Journal of Chinese Universities
基金
国家自然科学基金
关键词
σ键迁移
H-H理论
氮叶立德
势能面
Hückel-Hubbard parametrization
Sigmatropic rearrangement
Photochemicalreaction
Nonadiabatic transition
