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用从头计算法辅以能一梯度法优化了反应Ｃ_２Ｈ＋Ｈ_２→Ｃ_２Ｈ＋Ｈ的过渡态，用福井谦一的理论求出反应途径，用反应途径哈密顿理论及正则变分过渡态理论计算沿反应途径的动力学性质和反应速率常数。在此基础上对涉及振动激发的选态反应速率常数进行计算，所得结果与现有的实验结果相符合。
The ab initio method was used to optimize the transition state of the reaction C_2H + H_2 → C_2H + H by a gradient method. The reaction pathway was determined by the method of Fukui Kenichi and the kinetics along the reaction pathway were calculated using the Hamilton reaction theory and the regular variation transition state theory Learning properties and reaction rate constants. On this basis, the rate constants of selective reaction involving vibration excitation are calculated, and the results are in good agreement with the existing experimental results.