The inversion reaction of hydroxy lamine was investigated by using the ab initiointrinsic reaction coordinate(IRC)method with 4-31G basis set.Our results indicate that the ∠H_1NO changes arastically in the vicinity o...The inversion reaction of hydroxy lamine was investigated by using the ab initiointrinsic reaction coordinate(IRC)method with 4-31G basis set.Our results indicate that the ∠H_1NO changes arastically in the vicinity of the transition state while the other bo-nd angles and bond lengths change little throughout the reaction process.展开更多
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 kin...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.展开更多
文摘The inversion reaction of hydroxy lamine was investigated by using the ab initiointrinsic reaction coordinate(IRC)method with 4-31G basis set.Our results indicate that the ∠H_1NO changes arastically in the vicinity of the transition state while the other bo-nd angles and bond lengths change little throughout the reaction process.
基金Project supported by the Special Scientific Research Foundation for Ph.D. of the Chinese Education Committee.
文摘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.
