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Theoretical Study of Stereodynamics for the $S+H_2 \ (υ=0$-$2, j=0)→ SH+H$ Reaction

Theoretical Study of Stereodynamics for the $S+H_2 \ (υ=0$-$2, j=0)→ SH+H$ Reaction
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Year:    2015

Author:    Yanlei Liu, Hongsheng Zhai, Yufang Liu

Journal of Atomic and Molecular Sciences, Vol. 6 (2015), Iss. 3 : pp. 155–163

Abstract

Quasi-classical trajectory (QCT) calculations for the reaction $S+H_2(v=0$-$2, j=0) → SH+H$ have been performed in order to investigate the effect of initial vibrational states on both the scalar and vector properties. The integral cross sections, opacity function have been calculated. The results indicate that the reaction probability and the cross section increase as the initial vibrational quantum number increases. The vibrational distributions and rotational distributions at different vibrational excited states are presented, and the results are discussed in detail. In addition, the vector properties, involving scattering directions of reaction product and the alignment and orientation of rotational angular momentum, are calculated and discussed. The results indicate that the vibrational excited states have a positive effect on the forward scattering direction of the product, and the vibrational excited states have slight effect on the alignment and orientation of the rotational angular momentum.

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Journal Article Details

Publisher Name:    Global Science Press

Language:    English

DOI:    https://doi.org/10.4208/jams.072415.082615a

Journal of Atomic and Molecular Sciences, Vol. 6 (2015), Iss. 3 : pp. 155–163

Published online:    2015-01

AMS Subject Headings:    Global Science Press

Copyright:    COPYRIGHT: © Global Science Press

Pages:    9

Keywords:    quasi-classical trajectory integral cross section ro-vibrational distribution vector correlation.

Author Details

Yanlei Liu

Hongsheng Zhai

Yufang Liu

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