Catalysis and tunnelling in the unimolecular decay of Criegee intermediates. Issue 39 (28th September 2018)

• Record Type: Journal Article
• Authors: Burd, Timothy A. H.; Shan, Xiao; Clary, David C.
• Is Part Of: Physical chemistry chemical physics. Volume 20:Issue 39(2018)
• Page Start: 25224
• Page End: 25234
• Publication Date: 2018-09-28
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/c8cp05021j
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Semi-classical Transition State theory can be applied to catalysed atmospheric reactions, but reaction mode anharmonicity must be treated carefully. 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.