Volume 4, Issue 2
Theoretical Study of the Stereo-Dynamics of the Reaction $H+CH→H_2+C(^1D)$

Xing Li

J. At. Mol. Sci., 4 (2013), pp. 121-128.

Published online: 2013-04

Export citation
  • Abstract

The vector correlations between products and reagents for the reactions $H+CH→ H_2+C(^1D)$ at different collision energy have been studied by using the quasi-classical trajectories (QCT) on an ab initio potential energy surface of $1A'$ symmetry. Four polarization-dependent generalized differential cross-sections (PDDCSs) have been calculated in center-of-mass (CM) frame. The distribution $P(θ_r)$ of the angle between $k$ and $j',$ the distribution $P(\phi_r)$ of dihedral angle denoting $k-k'-j'$ correlation in the form of polar plots are calculated as well. The effect of deep well in potential surface and differ collision energies on the alignment and the orientation of product molecule $H_2$ rotational angular momentum vectors $j'$ is revealed.

  • AMS Subject Headings

  • Copyright

COPYRIGHT: © Global Science Press

  • Email address

xingli@dicp.ac.cn (Xing Li)

  • BibTex
  • RIS
  • TXT
@Article{JAMS-4-121, author = {Li , Xing}, title = {Theoretical Study of the Stereo-Dynamics of the Reaction $H+CH→H_2+C(^1D)$}, journal = {Journal of Atomic and Molecular Sciences}, year = {2013}, volume = {4}, number = {2}, pages = {121--128}, abstract = {

The vector correlations between products and reagents for the reactions $H+CH→ H_2+C(^1D)$ at different collision energy have been studied by using the quasi-classical trajectories (QCT) on an ab initio potential energy surface of $1A'$ symmetry. Four polarization-dependent generalized differential cross-sections (PDDCSs) have been calculated in center-of-mass (CM) frame. The distribution $P(θ_r)$ of the angle between $k$ and $j',$ the distribution $P(\phi_r)$ of dihedral angle denoting $k-k'-j'$ correlation in the form of polar plots are calculated as well. The effect of deep well in potential surface and differ collision energies on the alignment and the orientation of product molecule $H_2$ rotational angular momentum vectors $j'$ is revealed.

}, issn = {2079-7346}, doi = {https://doi.org/10.4208/jams.032012.042812a}, url = {http://global-sci.org/intro/article_detail/jams/8240.html} }
TY - JOUR T1 - Theoretical Study of the Stereo-Dynamics of the Reaction $H+CH→H_2+C(^1D)$ AU - Li , Xing JO - Journal of Atomic and Molecular Sciences VL - 2 SP - 121 EP - 128 PY - 2013 DA - 2013/04 SN - 4 DO - http://doi.org/10.4208/jams.032012.042812a UR - https://global-sci.org/intro/article_detail/jams/8240.html KW - quasi-classical trajectories, vectors correlations, stereodynamics. AB -

The vector correlations between products and reagents for the reactions $H+CH→ H_2+C(^1D)$ at different collision energy have been studied by using the quasi-classical trajectories (QCT) on an ab initio potential energy surface of $1A'$ symmetry. Four polarization-dependent generalized differential cross-sections (PDDCSs) have been calculated in center-of-mass (CM) frame. The distribution $P(θ_r)$ of the angle between $k$ and $j',$ the distribution $P(\phi_r)$ of dihedral angle denoting $k-k'-j'$ correlation in the form of polar plots are calculated as well. The effect of deep well in potential surface and differ collision energies on the alignment and the orientation of product molecule $H_2$ rotational angular momentum vectors $j'$ is revealed.

Xing Li. (2020). Theoretical Study of the Stereo-Dynamics of the Reaction $H+CH→H_2+C(^1D)$. Journal of Atomic and Molecular Sciences. 4 (2). 121-128. doi:10.4208/jams.032012.042812a
Copy to clipboard
The citation has been copied to your clipboard