Stereo-dynamics of the F + HCl → HF + Cl reaction
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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.
International Journal of Quantum Chemistry
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Theoretical and Computational Chemistry not elsewhere classified