| A Study of the Reaction Dynamics for the H+BrCH_3 System Using Quasi-classical Trajectory Theory |
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| 作者姓名： | 蔡政亭 冯大诚 邓从豪 |
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| 作者单位： | Institute of Theoretical Chemistry，Shandong University，Jinan 250100，PRC，Institute of Theoretical Chemistry，Shandong University，Jinan 250100，PRC，Institute of Theoretical Chemistry，Shandong University，Jinan 250100，PRC |
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| 基金项目： | Project supported by the Special Scientific Research Foundation for Ph.D. of the Chinese Education Committee. |
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| 摘 要： | 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.
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A Study of the Reaction Dynamics for the H+BrCH_3 System Using Quasi-classical Trajectory Theory |
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| CAI Zheng-Ting FENG Da-Cheng DENG Cong-Hao.A Study of the Reaction Dynamics for the H+BrCH_3 System Using Quasi-classical Trajectory Theory[J].Science in China(Chemistry),1993(5). |
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| Authors: | CAI Zheng-Ting FENG Da-Cheng DENG Cong-Hao |
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| Abstract: | 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. |
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| Keywords: | H + BrCH_3 reactlon system quasi-classical trajectoy theory reaction dynamics direct-type rebonded mechanism |
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