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Citation: Xu Li-Jin, Wang Xue-Bin, Yan Ji-Min, Kong Fan-Ao. A Quasiclassical Trajectory Study of the Cl+C₂H₆→HCl+C₂H₅ Reaction[J]. Acta Physico-Chimica Sinica, ;1998, 14(02): 158-163. doi: 10.3866/PKU.WHXB19980212 shu

A Quasiclassical Trajectory Study of the Cl+C₂H₆→HCl+C₂H₅ Reaction

1.
Institute of Chemistry,Academia Sinica,State Key Laboratory of Molecular reaction Dynamics,Beijing 100871

Received Date: 9 June 1997
Available Online: 15 February 1998

The reaction of C2H6(v=0. j) + Cl→C2H5 + HCl was studied with a 3-atom quasiclassical trajectory calculation. The results indicate that the HCl product is in its vibratiollally ground state (v=0) and has little rotational excitation, but the scattering distribution is nearly isotropic, which is in agreement with the experimental results. The reaction trajectories reveal that this reaction is a direct type, but is found to proceed via two distinct mechanism: for trajectories with a large impact parameter, a very short lived complex is formed with a rotationally cold HCl, and scattered into the forward direction; at smaller impact parameters the reaction proceeds via direct mechanism: the HCl is rotationally hotter than at larger impact parameter, and is scattered backward.
- Quasiclassical trajectory calculation,
- Peripheral dynamical reaction,
- Complex reaction,
- Direct reaction
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A Quasiclassical Trajectory Study of the Cl+C2H6→HCl+C2H5 Reaction

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A Quasiclassical Trajectory Study of the Cl+C₂H₆→HCl+C₂H₅ Reaction