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Indexed by:期刊论文

Date of Publication:2013-10-01

Journal:CHEMICAL RESEARCH IN CHINESE UNIVERSITIES

Included Journals:ISTIC、CSCD、SCIE、Scopus

Volume:29

Issue:5

Page Number:956-961

ISSN No.:1005-9040

Key Words:Stereodynamics; Quasiclassical trajectory method; Product rotational polarization

Abstract:Theoretical studies of stereodynamics for reaction LiH(nu=0, j=0)+H -> Li+H-2 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 110A degrees to 180A degrees. 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 H-2 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 H-2 angular momentum changed, and there is a trend that peak at (90A degrees,270A degrees) gets weaker and peak at (90A degrees,90A degrees) gets stronger. The energy barrier weakens the degree of the rotation alignment of the H-2.