Issue 39, 2018

Catalysis and tunnelling in the unimolecular decay of Criegee intermediates

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

Supplementary files

Article information

Article type
Paper
Submitted
07 Aug 2018
Accepted
24 Sep 2018
First published
25 Sep 2018

Phys. Chem. Chem. Phys., 2018,20, 25224-25234

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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