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Issue 42, 2016
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Mode specific dynamics in the H2 + SH → H + H2S reaction

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Abstract

Full-dimensional coupled-channel quantum scattering and quasi-classical trajectory calculations have been carried out and analyzed to unravel the mode specific dynamics in the H2 + SH → H + H2S reaction employing two different accurate neural network representations of an ab initio global potential energy surface at the coupled cluster level. Strong mode selectivity was found and partially rationalized by the sudden vector projection model. Specifically, the vibrational excitation of H2 remarkably enhances the reactivity while its rotational excitation only slightly promotes the reaction. On the other hand, the reactant SH acts as a good spectator, whose vibrational and rotational excitations have a negligible effect on the reaction.

Graphical abstract: Mode specific dynamics in the H2 + SH → H + H2S reaction

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Publication details

The article was received on 21 Aug 2016, accepted on 26 Sep 2016 and first published on 28 Sep 2016


Article type: Paper
DOI: 10.1039/C6CP05780B
Citation: Phys. Chem. Chem. Phys., 2016,18, 29113-29121
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    Mode specific dynamics in the H2 + SH → H + H2S reaction

    D. Lu, J. Qi, M. Yang, J. Behler, H. Song and J. Li, Phys. Chem. Chem. Phys., 2016, 18, 29113
    DOI: 10.1039/C6CP05780B

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