Acta Chimica Sinica ›› 2011, Vol. 69 ›› Issue (09): 1075-1080. Previous Articles     Next Articles

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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)
  • 收稿日期:2010-07-13 修回日期:2010-11-22 出版日期:2011-05-14 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 Online:2011-05-14 Published:2010-12-20

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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