物理化学学报 >> 2001, Vol. 17 >> Issue (02): 119-122.doi: 10.3866/PKU.WHXB20010206

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氯取代丙烷伯氢反应的准经典轨线研究

张天莉;严继民;孔繁敖   

  1. 中国科学院化学研究所，北京　100080
  • 收稿日期:2000-06-20 修回日期:2000-08-15 发布日期:2001-02-15
  • 通讯作者: 严继民 E-mail:yanjm@mail.east.net.cn

Quasiclassical Trajectory Study of Reaction of Chlorine Substituting the Primary Hydrogen of Propane

Zhang Tian-Li;Yan Ji-Min;Kong Fan-Ao   

  1. Institute of Chemistry, Chinese Academy of Sciences, Beijing　100080
  • Received:2000-06-20 Revised:2000-08-15 Published:2001-02-15
  • Contact: Yan Ji-Min E-mail:yanjm@mail.east.net.cn

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摘要： 用准经典轨线方法研究了氯取代丙烷伯氢的反应.采用三体LEPS势能函数构筑势能面.结果表明, 氯取代丙烷伯氢的反应呈现出与氯取代丙烷仲氢反应不同的微观反应进程.对于氯取代丙烷仲氢的反应，只有一种反应通道，反应过程中有碰撞复合物产生.对于氯取代丙烷伯氢的反应，有两种反应通道，一种有碰撞复合物生成，另一种则没有.

关键词: 准经典轨线计算, 丙烷, 伯氢, 碰撞复合物

Abstract: The reaction of Cl substituting the primary hydrogen of C3H8 was investigated by quasiclassical trajectory method. The threebody LEPS potential function was used to build the potential surface of the reaction system. It shows that for the reaction of Cl substituting the primary hydrogen of C3H8,there are two reaction channels, the first one is a direct reaction process; while the other goes through a collisional complex.

Key words: Quasiclassical trajectory calculation, Propane, Primary hydrogen, 　Collision complex