物理化学学报 >> 2009, Vol. 25 >> Issue (05): 935-940.doi: 10.3866/PKU.WHXB20090520

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反应物振动激发对反应He+H+2→HeH++H影响的准经典轨线研究

孔浩 刘新国 许文武 张庆刚   

  1. 山东师范大学物理与电子科学学院, 济南 250014
  • 收稿日期:2008-12-01 修回日期:2009-02-23 发布日期:2009-05-04
  • 通讯作者: 刘新国 E-mail:liuxinguo@sdnu.edu.cn

A Quasi-Classical Trajectory Study on the Effect of Reagent Vibrational Excitation on the Reaction of He+H+2→HeH++H

KONG Hao, LIU Xin-Guo, XU Wen-Wu, ZHANG Qing-Gang   

  1. College of Physics and Electronics, Shandong Normal University, Jinan 250014, P. R. China
  • Received:2008-12-01 Revised:2009-02-23 Published:2009-05-04
  • Contact: LIU Xin-Guo E-mail:liuxinguo@sdnu.edu.cn

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摘要：

基于PPA势能面(Palmieri, P.; Puzzarini, C.; Aquilanti, V. Mol. Phys., 2000, 98: 1835), 运用准经典轨线(quasi-classical trajectory)方法, 对反应He+H+2 (v=0-2, j=0)→HeH++H的立体动力学性质进行了理论研究. 结果表明, 反应物振动激发对反应的k-j'两矢量相关和k-k'-j'三矢量相关分布都产生了较大影响. 除此之外, 极化微分反应截面对振动量子数v也非常敏感.

关键词: 矢量相关, 极化微分反应截面, 振动量子数, 准经典轨线方法

Abstract:

We studied the dynamical stereochemistry of the He+H+2 (v=0-2, j=0)→HeH++Hreactions using the quasi-classical trajectory (QCT) method on a PPA surface (Palmieri, P. ; Puzzarini, C.; Aquilanti, V. Mol. Phys., 2000, 98: 1835). Results indicate that the reagent's vibrational excitation has a considerable influence on the distributions of the k-j' correlation and the k-k'-j' correlation. In addition, polarization dependent generalized differential cross-sections were found to be sensitive to the vibrational number.

Key words: Vector correlation, Polarization dependent differential cross section, Vibrational number, Quasi-classical trajectory method

MSC2000: 

  • O643