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Citation: Zhang Tian-Li, Yan Ji-Min, Kong Fan-Ao. Quasiclassical Trajectory Study of Reaction of Chlorine Substituting the Primary Hydrogen of Propane[J]. Acta Physico-Chimica Sinica, ;2001, 17(02): 119-122. doi: 10.3866/PKU.WHXB20010206 shu

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

1.
Institute of Chemistry, Chinese Academy of Sciences, Beijing　100080

Received Date: 20 June 2000
Available Online: 15 February 2001

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 es through a collisional complex.
- Quasiclassical trajectory calculation;Propane;Primary hydrogen;　Collision complex
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