物理化学学报 >> 2005, Vol. 21 >> Issue (09): 1022-1027.doi: 10.3866/PKU.WHXB20050916

研究论文 上一篇    下一篇

O(3P)+HBr(DBr)反应的含时量子散射计算

左国平; 唐壁玉; 韩克利   

  1. 湘潭大学物理学院, 湖南 湘潭 411105; 湘谭大学现代物理研究所, 湖南 湘谭 411105; 中国科学院大连化学物理研究所, 分子反应动力学国家重点实验室, 辽宁 大连 116023
  • 收稿日期:2005-01-20 修回日期:2005-03-09 发布日期:2005-09-15
  • 通讯作者: 唐壁玉 E-mail:tangbiyu@xtu.edu.cn

Time-dependent Quantum Scattering Calculation of the O(3P)+HBr(DBr) Reaction

ZUO Guo-ping; TANG Bi-yu; HAN Ke-li   

  1. Department of Physics, Xiangtan University, Xiangtan 411105; Institute of Modern Physics, Xiangtan University, Xiangtan 411105; Center for Computational Chemistry and State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023
  • Received:2005-01-20 Revised:2005-03-09 Published:2005-09-15
  • Contact: TANG Bi-yu E-mail:tangbiyu@xtu.edu.cn

摘要: 基于LEPS势能面, 用三维含时量子波包法对O(3P)+HBr(DBr)反应进行了准确的动力学计算. 计算的结果表明, 振动激发对这个反应是有效的, 而转动激发在某一能量范围内具有方位效应. 计算得到了该反应的速率常数和反应截面, 速率常数kO+HBr的计算值同实验值符合得很好. 通过对相应结果的对比, 可以发现这个反应具有比较明显的同位素效应.

关键词: 含时量子波包法, 速率常数, 反应截面

Abstract: An exact three-dimensional time-dependent quantum wave packet was employed to calculate the O(3P) + HBr(DBr) reaction using a generalized London-Ering-Polanyi-Sato(LEPS) potential energy surface. The results showed that vibrational excitation is effective for the reaction, and rotational excitation has an orientational effect in definite energy range. The rate constants and the reaction cross sections for the title reactions have been computed, the calculated rate constants kO+HBr agreed well with experimental data. By comparing with relevant results, it can be found that the kinetic isotopic effects of the reaction are relatively obvious.

Key words: Time-dependent quantum wave packet, Rate constants, Reaction cross sections