摘要
In the present paper, scattering probabilities and rate constants of different channels for the H + BrCH<sub>3</sub> reaction system have been calculated by means of quasiclassical trajectory （QCT） method. Several important kinetic effects such as vibrational enhancement, channel competition, vibrational adiabaticity, mass combination, coupling of angular momenta and the relation between the kinetic effects and the feature of the potential energy surface have been discussed. Based on these analyses, a direct-type rebonded mechanism for this reaction has been inferred and used to explain the nonsymmetric angular distribution of the products crossed-molecular beam experiment. The agreement of calculation with experimental results is satisfactory.
In the present paper, scattering probabilities and rate constants of different channels for the H + BrCH_3 reaction system have been calculated by means of quasiclassical trajectory (QCT) method. Several important kinetic effects such as vibrational enhancement, channel competition, vibrational adiabaticity, mass combination, coupling of angular momenta and the relation between the kinetic effects and the feature of the potential energy surface have been discussed. Based on these analyses, a direct-type rebonded mechanism for this reaction has been inferred and used to explain the nonsymmetric angular distribution of the products crossed-molecular beam experiment. The agreement of calculation with experimental results is satisfactory.
基金
Project supported by the Special Scientific Research Foundation for Ph.D. of the Chinese Education Committee.
