物理化学学报 >> 1998, Vol. 14 >> Issue (02): 158-163.doi: 10.3866/PKU.WHXB19980212

研究论文 上一篇    下一篇

Cl+C2H6→HCl+C2H5反应的准经典轨线研究

徐立进, 王学斌, 严继民, 孔繁敖   

  1. 中国科学院化学研究所，分子反应动力学国家重点实验室，北京 100080
  • 收稿日期:1997-06-09 修回日期:1997-07-25 发布日期:1998-02-15
  • 通讯作者:

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
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摘要：

用三原子模型的准经典轨线方法研究了Cl与C2H6（v=0,j）的反应．计算结果表明，反应产物HCl的角度分布基本上为各向同性，其振转分布处于基态，与实验结果相一致. 对反应轨线的研究表明，该反应为一直接反应．而且反应碰撞在低及高的碰撞参数下的机理不一样．在低碰撞参数下反应碰撞是直接完成的，产物HCl以向后散射为主，转动基本上是冷的，但比高碰撞参数下的热. 在高的碰撞参数下则生成短寿命的碰撞复合物，产物HCl以向前散射为主，转动较冷．

关键词: 准经典轨线计算, 周边动力学反应, 复合型反应, 直接反应

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