中国物理B ›› 2014, Vol. 23 ›› Issue (6): 68201-068201.doi: 10.1088/1674-1056/23/6/068201
• INTERDISCIPLINARY PHYSICS AND RELATED AREAS OF SCIENCE AND TECHNOLOGY • 上一篇 下一篇
单广玲, 王美山, 杨传路, 李艳青
Shan Guang-Ling (单广玲), Wang Mei-Shan (王美山), Yang Chuan-Lu (杨传路), Li Yan-Qing (李艳青)
摘要: Quasiclassical trajectory (QCT) calculations are first carried out to study the stereodynamics of the S(3P) + H2→SH + H reaction based on the ab initio 13A" potential energy surface (PES) (Lü et al. 2012 J. Chem. Phys. 136 094308). The QCT-calculated reaction probabilities and cross sections for the S + H2 (v = 0, j = 0) reaction are in good agreement with the previous quantum mechanics (QM) results. The vector properties including the alignment, orientation, and polarizationdependent differential cross sections (PDDCSs) of the product SH are presented at a collision energy of 1.8 eV. The effects of the vibrational and rotational excitations of reagent on the stereodynamics are also investigated and discussed in the present work. The calculated QCT results indicate that the vibrational and rotational excitations of reagent play an important role in determining the stereodynamic properties of the title reaction.
中图分类号: (Atom and radical reactions; chain reactions; molecule-molecule reactions)