中国物理B ›› 2013, Vol. 22 ›› Issue (6): 68201-068201.doi: 10.1088/1674-1056/22/6/068201
• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇 下一篇
何缔, 王美山, 杨传路, 姜志军
He Di (何缔), Wang Mei-Shan (王美山), Yang Chuan-Lu (杨传路), Jiang Zhi-Jun (姜志军)
摘要: The quasi-classical trajectory (QCT) is calculated to study the stereo-dynamics properties of the title reaction H(2S)+NH(X3∑-)→N(4S)+H2 on the ground state 4A" potential energy surface (PES) construced by Zhai and Han [2011 J. Chem. Phys. 135 104314]. The calculated QCT reaction probabilities and cross sections are in good agreement with the previous theoretical results. The effects of the collision energy on the k-k' distribution and product polarization of H2 are studied in detail. It is found that the scattering direction of the product is strongly dependent on the collision energy. With the increase of the collision energy, the scattering directions of products change from backward scattering to forward scattering. The distribution of P(θ r) is strongly dependent on collision energy below the lower collision energy (about 11.53 kcal/mol). In addition, the P(φr) distribution dramatically changes as the collision energy increases. The calculated QCT results indicate that the collision energy plays an important role in determining stereo-dynamics of the title reaction.
中图分类号: (Atom and radical reactions; chain reactions; molecule-molecule reactions)