物理化学学报 >> 2006, Vol. 22 >> Issue (05): 557-561.doi: 10.3866/PKU.WHXB20060509

研究论文 上一篇    下一篇

S(1D)+D2反应的立体动力学理论研究

张志红;陈茂笃;丛书林;韩克利   

  1. 大连理工大学物理系, 辽宁大连116023; 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:2005-11-02 修回日期:2005-12-13 发布日期:2006-04-28
  • 通讯作者: 陈茂笃 E-mail:mdchen@dlut.edu.cn

Theoretical Study of Stereodynamics for the Reaction S(1D)+D2

ZHANG Zhi-Hong;CHEN Mao-Du;CONG Shu-Lin;HAN Ke-Li   

  1. Department of Physics, Dalian University of Technology, Dalian 116023, P. R. China; State Key Laboratory of MolecularReaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, P. R. China
  • Received:2005-11-02 Revised:2005-12-13 Published:2006-04-28
  • Contact: CHEN, Mao-Du E-mail:mdchen@dlut.edu.cn

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摘要： 在ab initio 势能面上利用非含时量子反应散射理论研究了S(1D)+D2反应在散射能为22.18 kJ·mol-1时的立体动力学. 计算的微分反应截面呈现弱反对称的前向后向散射, 这一结果与以前的准经典结果和实验结果相一致. 态分辨的极化依赖的微分反应截面和极化参数显示产物极化并非各向异性分布, 这意味着在反应过程中由于势能面上存在一个深势阱从而形成了长寿命的复合物.

关键词: 立体动力学, 长寿命复合物, 极化微分反应截面, 极化参数

Abstract: Stereodynamics for the S(1D)+D2 reaction have been studied at a collision energy of 22.18 kJ·mol-1 on an ab initio potential energy surface by using time-independent quantum reactive scattering theory. The calculated differential cross sections show forward/backward peaking with weakly asymmetry, which is in agreement with the quasiclassical and experimental results. The state-resolved polarization-dependent differential cross sections and polarization parameters show that the product polarization tends toward a less anisotropic distribution, which indicates existence of a long-lived complex during the reaction because of the existence of deep well on the potential energy surface.

Key words: Stereodynamics, Long-lived complex, Polarization-dependent differential cross section, Polarization parameter