物理化学学报 >> 2004, Vol. 20 >> Issue (05): 468-471.doi: 10.3866/PKU.WHXB20040505

研究论文 上一篇    下一篇

D+CH4反应的SVRT含时波包理论研究

刘新国;张庆刚   

  1. 山东师范大学物理系,济南 250014
  • 收稿日期:2003-10-14 修回日期:2003-12-10 发布日期:2004-05-15
  • 通讯作者: 刘新国 E-mail:liuxinguo@sdnu.edu.cn

Time-dependent Wave Packet Theoretical Study for D+CH4 Reaction with SVRT Model

Liu Xin-Guo;Zhang Qing-Gang   

  1. Department of Physics, Shandong Normal University, Jinan 250014
  • Received:2003-10-14 Revised:2003-12-10 Published:2004-05-15
  • Contact: Liu Xin-Guo E-mail:liuxinguo@sdnu.edu.cn

摘要: 基于Jordan和Gilbert势能面,用SVRT(semirigid vibrating rotor target)模型,对D+CH4反应进行了含时波包动力学研究,计算得到了不同初始振动转动态的总反应几率、积分散射截面和热速率常数.计算结果与H+CH4反应进行了比较和讨论.反应几率随平动能的变化曲线呈现出显著的量子共振特性.通过对j=0时,v=0、1、2的反应几率的计算,看出H-CH3的振动激发极大地提高了反应几率,而反应阈能明显降低,说明反应分子的振动能对分子的碰撞反应有重要贡献.对v=0时,j=0、1、2、3的反应几率的计算,得出转动量子数j的增大也会使反应几率有较大的提高,但反应阈能基本不变.

关键词: 散射截面, 速率常数, 含时波包

Abstract: The SVRT (semirigid vibrating rotor target) model is applied to study the reaction of D+CH4 using time-dependent wave packet method based on the PES of Jordan and Gilbert. The total reaction probabilities, cross-sections and rate constants of different initial rovibrational states are calculated. The comparison and discussion are carried out between the calculated results for D+CH4 and that for H+CH4.The energy dependence of the calculated reaction probability shows oscillatory structures, similar to those observed in the reactions H+H2, H+CH4 etc. We have also studied the influence of internal energy of the reactant molecule (CH4) on the reaction probability. The excitation of the H-CH3 stretching vibration gives significant enhancement of reaction probability and the reaction threshold decreases with the enhancement of the vibrational excitation. And the reaction probability also rises significantly with the enhancement of rotational quantum number j but the reaction threshold has no change.

Key words: Scattering cross-section, Rate constant, Time-dependent wave packet