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次甲基作为化学反应源曾引起广泛的兴趣.Schaefer 及其合作者于1977年对反应CH(~4Σ~-)+H_2→CH_2(~3B_1)+H 进行过量子化学研究,但是计算中限制了一些自由度.近年来,由于能量梯度方法的发展,反应途径哈密顿理论和变分过渡态理论的提出,有可能进一步对该反应进行分子反应动力学性质的研究.本文用从头算UHF/6-31G 方法和能量梯度方法首先优化出上述反应(原子编号为CH_a+H_bH_c→H_bCH_a+H_c)的过渡态;再用
Methylene as a chemical reaction source has aroused widespread interest.Schaefer and its collaborators in 1977 on the reaction of CH (~ 4Σ ~ -) + H_2 → CH_2 (~ 3B_1) + H for quantum chemical studies, but the calculation of the limit Some degrees of freedom.In recent years, due to the development of the energy gradient method, the reaction theory Hamilton theory and the theory of variational transition states, it is possible to further study the molecular dynamics of this reaction.In this paper, 6-31G method and the energy gradient method, firstly, the transition state of the above reaction (atomic number CH_a + H_bH_c → H_bCH_a + H_c) is optimized;