Stereodynamics Study of Li-4-HF→LiF-4-H Reactions on X2A＇ Potential Energy Surface at Collision Energies below 5.00 kcal/mol

• Published in: 中国物理快报：英文版 2015 (8), p.52-56
• Main Author: 李红征 刘新国 谭瑞山 胡梅
• Format: Article
• Language: English
• Subjects: 动力学; 反应势能面; 反应概率; 振动状态; 振动量子数; 碰撞能量; 立体; 经典轨迹
• ISSN: 0256-307X; 1741-3540

The product rotational polarizations of reaction Li-SHF→LiF-kH at different collision energies, as well as at the different vibrational states and rotational states, are calculated by using the quasi-classical trajectory method based on a new potential energy surface constructed by Aguado et al. [J. Chem. Phys. 119（2003） 10088]. We investigate the Mignment and the orientation of the product molecule by calculating the P（θr, φr） distribu- tions describing polar angle distribution, the P（θr） distributions describing the k-j＇ correlation and the P（φr） distributions describing the k-k＇-j＇ correlation. We also explore the dependence of reaction probabilities and cross sections on the rotational and vibrational quantum number of the title reaction. It is concluded that the vibrational state has more important impact on the angular distribution, reaction probability and cross section.