Catalysis and tunnelling in the unimolecular decay of Criegee intermediates
Literature Information
Timothy A. H. Burd, Xiao Shan, David C. Clary
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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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.










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