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Issue 39, 2018
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Catalysis and tunnelling in the unimolecular decay of Criegee intermediates

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Abstract

The unimolecular decay of Criegee intermediates is the major producer of OH radicals in the atmosphere. Here, Semi-Classical Transition State Theory (SCTST) in full and reduced dimensions is used to determine thermal rate constants for their unimolecular decay, as well as their decay catalysed by a single water molecule. These reactions shed light on the applicability of SCTST for catalysed hydrogen transfer reactions.

Graphical abstract: Catalysis and tunnelling in the unimolecular decay of Criegee intermediates

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Publication details

The article was received on 07 Aug 2018, accepted on 24 Sep 2018 and first published on 25 Sep 2018


Article type: Paper
DOI: 10.1039/C8CP05021J
Citation: Phys. Chem. Chem. Phys., 2018,20, 25224-25234
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    Catalysis and tunnelling in the unimolecular decay of Criegee intermediates

    T. A. H. Burd, X. Shan and D. C. Clary, Phys. Chem. Chem. Phys., 2018, 20, 25224
    DOI: 10.1039/C8CP05021J

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