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化学学报
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化学学报 ›› 2011, Vol. 69 ›› Issue (9): 1075-1080. 上一篇    下一篇

研究论文

反应物振动激发对反应O＋＋DH (v＝0, 1, 2, 3, j＝0)→OD＋＋H影响的准经典轨线研究

孙海竹，刘新国*，刘会荣   

  1. (山东师范大学物理与电子科学学院 济南 250014)
  • 投稿日期:2010-07-13 修回日期:2010-11-22 发布日期:2010-12-20
  • 通讯作者: 刘新国 E-mail:liuxinguo@sdnu.edu.cn

Effect of Reagent Vibrational Excitation on the Reaction of O＋＋DH (v＝0, 1, 2, 3, j＝0)→OD＋＋H: A Quasi-classical Trajectory Study

SUN Hai-Zhu, LIU Xin-Guo, LIU Hui-Rong   

  1. (College of Physics and Electronics, Shandong Normal University, Jinan 250014)
  • Received:2010-07-13 Revised:2010-11-22 Published:2010-12-20

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运用准经典轨线方法, 基于RODRIGO势能面, 对碰撞能为192.97 kJ/mol时, O＋＋DH反应的立体动力学性质进行了理论研究, 对k-j , k-k 两矢量相关和k-k -j 三矢量相关的分布函数、反应几率、反应截面, 以及产物转动取向参数进行了详细的讨论. 结果表明, 反应物的振动量子数对O＋＋DH (v＝0, 1, 2, 3, j＝0)→OD＋＋H反应产生了较大的影响.

关键词: 准经典轨线方法, 矢量相关, 振动量子数, 反应几率, 反应截面

The dynamic stereochemistry of the O＋＋DH (v＝0, 1, 2, 3, j＝0)→OD＋＋H reactions were studied using the quasi-classical trajectory (QCT) method on RODRIGO surface. Results indicate that the reagent s vibrational excitation has a considerable influence on the distribution of the k-j , k-k correlation and the k-k -j correlation. In addition, reaction probability and reaction cross section were found to be sensitive to the vibrational quantum number.

Key words: quasi-classical trajectory method, vector correlation, vibrational quantum number, reaction probability, reaction cross section

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