Quasiclassical Trajectory Study of the Stereodynamics for the Au + H<sub>2</sub> (v=0, j=0) → AuH + H Reaction
Year: 2016
Author: Guanygan Sha, Dahai Cheng, Changgong Meng
Journal of Atomic and Molecular Sciences, Vol. 7 (2016), Iss. 2 : pp. 87–95
Abstract
The stereodynamics of the reaction Au+H$_2$ have been performed by using quasi-classical trajectory (QCT) method on a global potential energy surface created by Zanchet et al. at the collision energy of 1.8, 2.2, 3.0 eV. The calculation on $P(θ_r),$ $P(\phi_r),$ and $P(θ_r,\phi_r)$ and four polarization-dependent differential cross sections (PDDCSs) in the center-of-mass (CM) indicate the dependence of the product polarization on collision energies. The product rotational angular momentum vector $j'$ is symmetric and perpendicular to $k$ direction according to the $P(θ_r)$ distributions. The $P(\phi_r)$ distributions around $\phi_r=270^{\circ}$ indicate that the rotational angular momentum vectors not only aligned along the y-axis direction, but also oriented to the y-axis negative direction. For the lower collision energy of 1.8eV, the ${\rm PDDCS}_{00}$ is symmetric on the forward and backward scattering, probably due to the long lifetime complex created in the insertion reaction, while for the increasing collision energies, the prominent forward scattering is all on account of that the reaction is controlled by direct stripping.
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Journal Article Details
Publisher Name: Global Science Press
Language: English
DOI: https://doi.org/10.4208/jams.021916.042616a
Journal of Atomic and Molecular Sciences, Vol. 7 (2016), Iss. 2 : pp. 87–95
Published online: 2016-01
AMS Subject Headings: Global Science Press
Copyright: COPYRIGHT: © Global Science Press
Pages: 9
Keywords: stereodynamics Au+H$_2$ quasi-classical trajectory vector correlation.