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