Influence of Early-staged Energy Barrier on Stereodynamics of Reaction of LiH(v=0, j=0)+H→Li + H2

doi:10.1007/s40242-013-3134-3

Chemical Research in Chinese Universities ›› 2013, Vol. 29 ›› Issue (5): 956-961.doi: 10.1007/s40242-013-3134-3

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Influence of Early-staged Energy Barrier on Stereodynamics of Reaction of LiH(v=0, j=0)+H→Li + H₂

SHA Guang-yan¹, YUAN Jiu-chuang^2,3, MENG Chang-gong¹, CHEN Mao-du^2,3

1. Experimental Center of Chemistry, School of Chemistry, Dalian University of Technology, Dalian 116024, P. R. China;
2. School of Physics and Optoelectronic Technology, Dalian University of Technology, Dalian 116024, P. R. China;
3. College of Advanced Science and Technology, Dalian University of Technology, Dalian 116024, P. R. China

Received:2013-03-20 Revised:2013-04-16 Online:2013-10-01 Published:2013-09-17
Contact: MENG Chang-gong, CHEN Mao-du E-mail:cgmeng@dlut.edu.cn;mdchen@dlut.edu.cn
Supported by:
Supported by the National Natural Science Foundation of China(No.21271037).

Abstract

Abstract:

Theoretical studies of stereodynamics for reaction LiH(v=0, j=0)+H→Li + H₂ have been carried out with quasiclassical trajectory method on two potential energy surfaces(PESs) structured as W-PES and P-PES. The main difference of the two PESs is at fixed angle of Li―H―H from 110° to 180°. In this angle range, there is an early-staged energy barrier on the P-PES, but there is no barrier on the W-PES. Some studies have been done to explore the influence of the early-staged energy barrier on this exothermic reaction. Integral cross sections, differential cross sections and product rotational angular momentum of the reaction have been calculated. When E_c<0.48 eV, the dominant influence of barrier is to restrain reacting. However, when E_c>0.48 eV, the dominant influence of barrier is to promote reacting. The angular distribution of the product H₂ is extremely forward on both the PESs, because the lifetime of most complexes is short. Totally, the lifetime on the P-PES is longer than that on W-PES for the existence of the barrier. With the collision energy increasing, on the both PESs, the distribution of the direction of the product H₂ angular momentum changed, and there is a trend that peak at (90°,270°) gets weaker and peak at (90°,90°) gets stronger. The energy barrier weakens the degree of the rotation alignment of the H₂.

Key words: Stereodynamics, Quasiclassical trajectory method, Product rotational polarization

SHA Guang-yan, YUAN Jiu-chuang, MENG Chang-gong, CHEN Mao-du. Influence of Early-staged Energy Barrier on Stereodynamics of Reaction of LiH(v=0, j=0)+H→Li + H₂[J]. Chemical Research in Chinese Universities, 2013, 29(5): 956-961.

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Influence of Early-staged Energy Barrier on Stereodynamics of Reaction of LiH(v=0, j=0)+H→Li + H₂

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