Release Time:2019-03-09  Hits:

Indexed by: Journal Article

Date of Publication: 2013-10-01

Journal: CHEMICAL RESEARCH IN CHINESE UNIVERSITIES

Included Journals: Scopus、SCIE、CSCD、ISTIC

Volume: 29

Issue: 5

Page Number: 956-961

ISSN: 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.