The quasi-classical trajectory calculation for the reaction O（^1D）＋HD is carried out based on the Dobbyn and Knowles potential energy surface. In this work, the reaction cross section and product branching ratio ar...The quasi-classical trajectory calculation for the reaction O（^1D）＋HD is carried out based on the Dobbyn and Knowles potential energy surface. In this work, the reaction cross section and product branching ratio are obtained. The product branching ratio OD/OH was discussed. The calculated results show that the cross-section decreases thoroughly with the increasing of the collision energy from 4.6 kJ/mol to 46.0 kJ/mol. The average branching ratio decrease with the increase of rotational quantum number of reactant HD.展开更多
Quasi-classical trajectory calculations have been employed to investigate the influence of collision energy on the stereodynamics of the title reaction C＋CD--~C2＋D on the poten- tial energy surface of the 12AI state...Quasi-classical trajectory calculations have been employed to investigate the influence of collision energy on the stereodynamics of the title reaction C＋CD--~C2＋D on the poten- tial energy surface of the 12AI state developed by Boggio-Pasqua et al. [Mol. Phys. 98, 1925 （2000）]. The product angular distributions which reflect the vector correlation have been calculated. In addition, two polarization-dependent different cross-sections are also presented in the center-of-mass frame respectively. The results indicate that the product C2 is sensitively affected by collision energy.展开更多
文摘The quasi-classical trajectory calculation for the reaction O（^1D）＋HD is carried out based on the Dobbyn and Knowles potential energy surface. In this work, the reaction cross section and product branching ratio are obtained. The product branching ratio OD/OH was discussed. The calculated results show that the cross-section decreases thoroughly with the increasing of the collision energy from 4.6 kJ/mol to 46.0 kJ/mol. The average branching ratio decrease with the increase of rotational quantum number of reactant HD.
文摘Quasi-classical trajectory calculations have been employed to investigate the influence of collision energy on the stereodynamics of the title reaction C＋CD--~C2＋D on the poten- tial energy surface of the 12AI state developed by Boggio-Pasqua et al. [Mol. Phys. 98, 1925 （2000）]. The product angular distributions which reflect the vector correlation have been calculated. In addition, two polarization-dependent different cross-sections are also presented in the center-of-mass frame respectively. The results indicate that the product C2 is sensitively affected by collision energy.
