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给出了在SPK势能面上应用广义牛顿变分法(GNVP)和振幅密度衡量法(MMAD)对于反应系统Cl+H2→HCl+H态-态之间反应几率的三维量子力学计算.总反应能量从9kcal·mol-1至16kcal·mol-1.对于两种方法的计算结果进行了比较.为了同超球谐密耦合方法结果进行比较,还对总反应能量19kcal·mol-1的情况进行了计算和分析,
The three-dimensional quantum mechanics calculation of the reaction probability between the Cl + H2 → HCl + H state-states using the generalized Newton’s method (GNVP) and the amplitude density method (MMAD) on the SPK potential surface is given. The total reaction energy is from 9 kcal · mol-1 to 16 kcal · mol-1. The results of the two methods are compared. In order to compare the results with the hypersphere coupling method, the total reaction energy of 19 kcal · mol-1 was calculated and analyzed.