Acta Phys. -Chim. Sin. ›› 1998, Vol. 14 ›› Issue (02): 158-163.doi: 10.3866/PKU.WHXB19980212

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

Xu Li-Jin, Wang Xue-Bin, Yan Ji-Min, Kong Fan-Ao   

  1. Institute of Chemistry,Academia Sinica,State Key Laboratory of Molecular reaction Dynamics,Beijing 100871
  • Received:1997-06-09 Revised:1997-07-25 Published:1998-02-15
  • Contact: Yan Ji-Min

Abstract:

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.

Key words: Quasiclassical trajectory calculation, Peripheral dynamical reaction, Complex reaction, Direct reaction