物理化学学报 >> 1999, Vol. 15 >> Issue (11): 1045-1048.doi: 10.3866/PKU.WHXB19991117

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氯原子与丙烷反应的准经典轨线研究

张天莉, 徐立进, 严继民, 孔繁敖   

  1. 中国科学院化学研究所，北京 100080
  • 收稿日期:1998-12-31 修回日期:1999-04-29 发布日期:1999-11-15
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A Quasiclassical Trajectory Study for Reaction of Chlorine with Propane

Zhang Tian-Li, Xu Li-Jin, Yan Ji-Min, Kong Fan-Ao   

  1. Institute of Chenistry,Chinese Academy of Sciences,Beijing 100080
  • Received:1998-12-31 Revised:1999-04-29 Published:1999-11-15
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关键词: 准经典轨线计算, 丙烷, 碰撞复合物

Abstract:

The reaction of •Cl+CH(CH3)2•CH(CH3)2+HCl was studied by a 3 atom quasiclassical trajectory calculation. The results indicate that the angular distribution of HCl molecule does not show apparent anisotropy, and HCl is in the vibrationally ground state and the first excited state. The reaction trajectories show that a short lived collision complex is formed during the reaction process, so the angular distribution of product molecule does not show some intense scattering direction.

Key words: Quasiclassical trajectory calculation, Propne, Collision complex