Coriolis Coupling Influence on the H plus LiH Reaction

被引：8
|
作者：
Zhai, Hongsheng [1 ]
Li, Wenliang [2 ]
Liu, Yufang [1 ]
机构：
[1] Henan Normal Univ, Dept Phys, Xinxiang 453007, Peoples R China
[2] Xinjiang Inst Engn, Key Lab Univ Educ, Dept Xinjiang Uygur Autonomous Reg New Energy Mat, Urumqi 830091, Xinjiang, Peoples R China
来源：
BULLETIN OF THE KOREAN CHEMICAL SOCIETY | 2014年 / 35卷 / 01期
基金：
中国国家自然科学基金;
关键词：
Reaction probability; Integral cross section; Rate constant; Quantum wave-packet; POTENTIAL-ENERGY SURFACES; WAVE-PACKET DYNAMICS; ROTATIONALLY INELASTIC-COLLISIONS; QUANTUM DYNAMICS; H+HLI SCATTERING; EARLY UNIVERSE; LITHIUM CHEMISTRY; CROSS-SECTION; STATE; X-1-SIGMA(+);
D O I：
10.5012/bkcs.2014.35.1.151
中图分类号：
O6 [化学];
学科分类号：
0703 ;
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 + H-2 and H-b + LiHa -> LiHb + 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.
引用
收藏
页码：151 / 157
页数：7
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