高等学校化学学报

高等学校化学学报 ›› 2013, Vol. 34 ›› Issue (6): 1450.doi: 10.7503/cjcu20121116

• 物理化学 • 上一篇    下一篇

准经典轨线方法对Ca+CD3I→CaI+CD3同位素效应的动力学研究

张志红1, 雷鹏2   

  1. 1. 鲁东大学物理与光电工程学院, 烟台 264000;
    2. 鲁东大学信息与电气工程学院, 烟台 264000
  • 收稿日期:2012-12-10 出版日期:2013-06-10 发布日期:2013-05-16
  • 通讯作者: 张志红,女,博士,教授,主要从事分子反应动力学研究.E-mail:apzhz@163.com E-mail:apzhz@163.com
  • 基金资助:

    山东省自然科学基金(批准号: ZR2010AL023)资助.

Dynamic Study of the Isotopic Effect on Ca+CD3I→CaI+CD3 Reaction Used Quasi-classical Trajectory Method

ZHANG Zhi-Hong1, LEI Peng2   

  1. 1. School of Physics and Optoelectronic Engineering, Ludong University, Yantai 264000, China;
    2. School of Information and Electrical Engineering, Ludong University, Yantai 264000, China
  • Received:2012-12-10 Online:2013-06-10 Published:2013-05-16

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摘要：

在扩展Lond-Eyring-Polanyi-Sato(LEPS)势能面上, 采用准经典轨线方法对反应Ca+CD3I→CaI+CD3进行了动力学计算, 并讨论了该反应的同位素效应. 在同位素效应作用下, 产物CaI的振动态分布向低振动态转移, 反应体系的散射截面在低碰撞能和高碰撞能处有较小的变化. 同时, 受到反应物的质量因子变化的影响, 产物转动取向值减少, 产物转动取向增强. 仅有产物的角分布受同位素效应的影响不明显.

关键词: 准经典轨线方法, 扩展Lond-Eyring-Polanyi-Sato势能面, 同位素效应

Abstract:

The dynamics of Ca+CD3I→CaI+CD3reaction was studied by means of quasi-classical trajectory calculations based on a constructed extended Lond-Eyring-Polanyi-Sato(LEPS) potential energy surface. Calculated results show that due to the deuterium isotopic effect, the vibrational population of the product CaI moves to lower population, and the cross-section changes slightly in the areas of the low collision energies and high collision energies, corresponding to the non-deuterium case. Meanwhile, the mass combination factor increment causes the value of product rotation decrease and the alignment of product rotational increase. The product angle distribution is not effected significantly by the isotopic effect.

Key words: Quasi-classical trajectory method, Extended Lond-Eyring-Polanyi-Sato potential energy surface, Isotopic effect

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