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  • Stereo-dynamics of the F + HCl → HF + Cl reaction

    Author(s)
    Yin, Shuhui
    Guo, Mingxing
    Li, Lei
    Zhang, Yinghui
    Li, Xiangping
    Griffith University Author(s)
    Guo, Mingxing
    Year published
    2011
    Metadata
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    Abstract
    We present a quasi-classical trajectory (QCT) study on product polarization for the reaction F(2P) + HCl(v = 0, j = 0) ? HF + Cl(2P) on a recently computed 12A' ground-state surface reported by Deskevich et al. J Chem Phys, 2006, 124, 224303. Four polarization dependent generalized differential cross-sections (2p/s)(ds00/d?t), (2p/s)(ds20/d?t), (2p/s)(ds22+/d?t), and (2p/s)(ds21-/d?t) were calculated in the center-of-mass frame at four different collision energies. The obtained P(?r), P(?r), and P(?r, ?r), which denote respectively the distribution of angles between k and j', the distribution of dihedral angle denoting k-k'-j' ...
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    We present a quasi-classical trajectory (QCT) study on product polarization for the reaction F(2P) + HCl(v = 0, j = 0) ? HF + Cl(2P) on a recently computed 12A' ground-state surface reported by Deskevich et al. J Chem Phys, 2006, 124, 224303. Four polarization dependent generalized differential cross-sections (2p/s)(ds00/d?t), (2p/s)(ds20/d?t), (2p/s)(ds22+/d?t), and (2p/s)(ds21-/d?t) were calculated in the center-of-mass frame at four different collision energies. The obtained P(?r), P(?r), and P(?r, ?r), which denote respectively the distribution of angles between k and j', the distribution of dihedral angle denoting k-k'-j' correlation and the angular distribution of product rotational vectors in the form of polar plots, indicate that the degree of rotational alignment of the product HF molecule is strong and the degree of the rotational alignment decreases as collision energy increases. The product rotational angular momentum vector j' is not only aligned, but also oriented along the y-axis, and the molecular rotation of the product prefers an in-plane reaction mechanism rather than the out-of-plane mechanism.
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    Journal Title
    International Journal of Quantum Chemistry
    Volume
    111
    Issue
    15
    DOI
    https://doi.org/10.1002/qua.22988
    Copyright Statement
    Self-archiving of the author-manuscript version is not yet supported by this journal. Please refer to the journal link for access to the definitive, published version or contact the authors for more information
    Subject
    Theoretical and Computational Chemistry not elsewhere classified
    Physical Chemistry (incl. Structural)
    Theoretical and Computational Chemistry
    Publication URI
    http://hdl.handle.net/10072/52822
    Collection
    • Journal articles

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