SPK势能面上Cl和H_2反应的量子动力学计算(英文)

Quantum Dynamics Calculations in Reaction of Cl with H_2 on SPK Potential Energy Surface

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，

Accurate three-dimensional quantum dynamics calculations of state-to-state reactive probabilities for reaction Cl+H2→HCl+H2 for J=0 are carried out on the SPK potential energy surface based on both of the generalized Newton variational principle (GNVP) and the method of moment for amplitude density (MMAD) over a total reaction energy rangefrom 9 to 16 kcal·mol-1. The results of calculations are compared between variational GNVP and nonvariational MMAD. An additional calculation is performed on total reaction energy at 19 kcal·mol-1. A simple comparison between SPK and GQQ surfaces well as to the result from hyperspherical close-coupling calculations is also presented.