物理化学学报 >> 2004, Vol. 20 >> Issue (02): 134-137.doi: 10.3866/PKU.WHXB20040205

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转动取向影响因素的多元非线性分析

杜凤沛;陈兰;蔡遵生;赵学庄   

  1. 中国农业大学理学院应用化学系,北京　100094；南开大学化学系，天津　300071
  • 收稿日期:2003-07-23 修回日期:2003-09-19 发布日期:2004-02-15
  • 通讯作者: 杜凤沛 E-mail:dufp@cau.edu.cn

Effect Factors about Rotational Alignment by Multi-factors Nonlinear Analysis

Du Feng-Pei;Chen Lan;Cai Zun-Sheng;Zhao Xue-Zhuang   

  1. Applying Chemistry Department, China Agriculture University, Beijing　100094; Chemistry Department, Nankai University, Tianjin　300071
  • Received:2003-07-23 Revised:2003-09-19 Published:2004-02-15
  • Contact: Du Feng-Pei E-mail:dufp@cau.edu.cn

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摘要： 在不同拓扑特征的London-Eying-Polanyi-Sato(LEPS)型势能面上，应用经典轨线法计算了不同动态条件下的58个样本，应用多元非线性分析方法研究了势能面及动态条件对转动取向的影响.结果表明, 对于A＋BC→AB＋C类反应, 反应物分子的质量比、势能面出口处的宽度和相对平动能对产物分子的转动取向有重要作用，且发现不同影响因素之间的乘积对产物的转动取向具有更重要的作用.

关键词: 分子反应动态学, 转动取向, 模式识别

Abstract: The classical trajectory calculation by Venus 95 and based on 48 extended London-Eying-Polanyi-Sato(LEPS) potential energy surfaces(PES) which have different topological-structure are carried out to study the dependence of the rotational alignment on the properties of PES and the reaction dynamic conditions. 58 samples are obtained. The dependence is studied by multi-factors nonlinear analysis based on these samples. By pattern recognition, the key factors are the mass of reagent, the width of exit of PES and the relative collision energy. We also found that the cross interaction between different factors have very important effect.

Key words: Molecular reaction dynamics, Rotational alignment, Pattern recognition