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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 9
BKCSDE 33(9)
September 20, 2012 


Investigation of Stereo-dynamic Properties for the Reaction H+HLi by Quasi-classical Trajectory Approach

Yuliang Wang*, Jinchun Zhang, Yanlan Jiang, Kun Wang, Mingyu Zhou, Xiaorui Liang
Reaction stereo-dynamics, H+HLi → H2+Li reaction, Quasi-classical trajectory, Vector correlations
Quasi-classical trajectory (QCT) calculations of H+HLi reaction have been carried out on a new potential energy surface of the ground state reported by Prudente et al. [Chem. Phys. Lett. 2009, 474, 18]. The four polarization-dependent differential cross sections have been carried out in the center of mass (CM) frame at various collision energies. The reaction probability for the depletion channel has been studied over a wide collision energy range. It has been found that the collision energy decreases remarkably reaction probability, which shows the expected behavior of the title reaction belonging to an exothermic barrierless reaction. The results are in good agreement with previous RMP results. The P(θr), P(φr) and P(θr, φr) distributions, the k−k'− j' correlation and the angular distribution of product rotational vectors are presented in the form of polar plots. The average rotational alignment factor as a function of collision energy is also calculated. The results indicate that the collision energy has a great influence on the polarization of the product rotational angular momentum vector j'.
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