Acta Phys. -Chim. Sin. ›› 2001, Vol. 17 ›› Issue (02): 119-122.doi: 10.3866/PKU.WHXB20010206

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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

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