Quasi-classical trajectory study of the reaction H' + HS on a new ab initio potential energy surface H2S (3A")

Journal of Chemical Sciences

Xuesong Xu²  Lei Li²  Shuhui Yin1²  Jinghan Zou²  Li Che²  Hong Gao²  Mingxing Guo¹  Dan Wu² 

[1] Environmental Science and Engineering College, Dalian Maritime University, Dalian 116026, Liaoning, China$$;Department of Physics, Dalian Maritime University, Dalian 116026, China$$

关键词: Reaction stereodynamics;    quasi-classical trajectory;    cross-section;    polarization.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

Theoretical study on the dynamics of reactions H' + HS(𝑣 = 0, 𝑗 = 0)→H2 + S and H' + HS(𝑣 =0, 𝑗 = 0)→ H + H'S is performed with quasi-classical trajectory (QCT) method on a new ab initio potential energy surface for the lowest triplet state of H2S (3A") constructed in 2012 by Lv et al. The QCT-calculated reaction integral cross-sections are in good agreement with previous quantum wave packet results over the collision energy range of 0-50 kcal/mol. Both the abstraction and exchange reactions are governed by direct reaction dynamics and the trajectories follow the minimum energy path. The rotational angular momentum vector 𝑗' of products in the two reaction channels are not only aligned perpendicular to scattering plane but also oriented along the negative direction of the axis perpendicular to the scattering plane. With the increase in collision energy, the variation trends of product polarization in the two reaction channels are different and that may be attributed to the obviously different characteristic of the two channels on the potential energy surface.

【 授权许可】

Unknown