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http://dx.doi.org/10.5012/bkcs.2014.35.1.151

Coriolis Coupling Influence on the H+LiH Reaction  

Zhai, Hongsheng (Department of Physics, Henan Normal University)
Li, Wenliang (Key Laboratory at Universities of Education, Department of Xinjiang Uygur Autonomous Region for New Energy Materials, Xinjiang Institute of Engi-neering)
Liu, Yufang (Department of Physics, Henan Normal University)
Publication Information
Bulletin of the Korean Chemical Society / v.35, no.1, 2014 , pp. 151-157 More about this Journal
Abstract
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 ${\rightarrow}$ Li + $H_2$ and $H_b$ + $LiH_a$ ${\rightarrow}$ $LiH_b$ + $H_a$. 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.
Keywords
Reaction probability; Integral cross section; Rate constant; Quantum wave-packet;
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