Volume 6, Issue 3
Theoretical Study of Stereodynamics for the $S+H_2 \ (υ=0$-$2, j=0)→ SH+H$ Reaction

Yanlei Liu, Hongsheng Zhai & Yufang Liu

J. At. Mol. Sci., 6 (2015), pp. 155-163.

Published online: 2015-06

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  • 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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COPYRIGHT: © Global Science Press

  • Email address

hszhai@htu.cn (Hongsheng Zhai)

yf-liu@htu.cn (Yufang Liu)

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@Article{JAMS-6-155, author = {Liu , YanleiZhai , Hongsheng and Liu , Yufang}, title = {Theoretical Study of Stereodynamics for the $S+H_2 \ (υ=0$-$2, j=0)→ SH+H$ Reaction}, journal = {Journal of Atomic and Molecular Sciences}, year = {2015}, volume = {6}, number = {3}, pages = {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.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.072415.082615a}, url = {http://global-sci.org/intro/article_detail/jams/8231.html} }
TY - JOUR T1 - Theoretical Study of Stereodynamics for the $S+H_2 \ (υ=0$-$2, j=0)→ SH+H$ Reaction AU - Liu , Yanlei AU - Zhai , Hongsheng AU - Liu , Yufang JO - Journal of Atomic and Molecular Sciences VL - 3 SP - 155 EP - 163 PY - 2015 DA - 2015/06 SN - 6 DO - http://doi.org/10.4208/jams.072415.082615a UR - https://global-sci.org/intro/article_detail/jams/8231.html KW - quasi-classical trajectory, integral cross section, ro-vibrational distribution, vector correlation. AB -

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.

Liu , YanleiZhai , Hongsheng and Liu , Yufang. (2015). Theoretical Study of Stereodynamics for the $S+H_2 \ (υ=0$-$2, j=0)→ SH+H$ Reaction. Journal of Atomic and Molecular Sciences. 6 (3). 155-163. doi:10.4208/jams.072415.082615a
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