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Catalysis and tunnelling in the unimolecular decay of Criegee intermediates
Timothy A H Burd1, Xiao Shan, David C Clary
1Physical and Theoretical Chemical Laboratory, University of Oxford, South Parks Road, Oxford, UK. timothy.burd@chem.ox.ac.uk.
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.
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