Coriolis Coupling Influence on the H+LiH Reaction

Bulletin of the Korean chemical society

Hongsheng Zhai¹  Wenliang Li¹  Yufang Liu¹ 

关键词: Reaction probability;    Integral cross section;    Rate constant;    Quantum wave-packet;   

DOI  :  

学科分类：化学（综合）

来源: Korean Chemical Society

【 摘 要 】

We have reported the reaction probability, integral reaction cross section, and rate constant for the title system calculated with the aid of a time-dependent wave packet approach. The ab initio potential energy surface (PES) of Prudente et al. (Chem. Phys. Lett. 2009, 474, 18) is employed for the purpose. The calculations are carried out over the collision energy range of 0.05-1.4 eV for the two reaction channels of H + LiH  Li + H2 and Hb + LiHa  LiHb + Ha. The Coriolis coupling (CC) effect are taken into account. The importance of including the Coriolis coupling quantum scattering calculations are revealed by the comparison between the Coriolis coupling and the centrifugal sudden (CS) approximation calculations.

【 授权许可】

Unknown