物理化学学报 >> 1994, Vol. 10 >> Issue (09): 818-824.doi: 10.3866/PKU.WHXB19940910

研究论文 上一篇    下一篇

SPK势能面上Cl和H2反应的量子动力学计算

赵梅山   

  1. [美]芝加哥大学夫朗克研究院，伊利诺伊斯州芝加哥 60637
  • 收稿日期:1993-03-12 修回日期:1994-01-27 发布日期:1994-09-15
  • 通讯作者:

Quantum Dynamics Calculations in Reaction of Cl with H2 on SPK Potential Energy Surface

Zhao Mei-Shan   

  1. The James Franck Institute,The University of Chicago,Chicago,Illinois 60637,USA
  • Received:1993-03-12 Revised:1994-01-27 Published:1994-09-15
  • Contact:

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摘要：

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.

关键词: 变分法, SPK势能面, 反应矩阵, 散射矩阵, 反应几率

Abstract:

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 range from 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.

Key words: Variational, SPK surface, Reactance matrix, Scattering matrix, Reactive probability