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Updated: May 31, 2026

Improving Infrared Spectroscopy Characterization of Soil Organic Matter with Spectral Subtractions
Published on: January 10, 2019
A computational study of the oxidation of SO2 to SO3 by gas-phase organic oxidants
Theo Kurtén1, Joseph R Lane, Solvejg Jørgensen
1Department of Chemistry, University of Copenhagen, Universitetsparken 5, 2100 Copenhagen Ø, Denmark. theo.kurten@helsinki.fi
Abstract:
We have studied the oxidation of SO(2) to SO(3) by four peroxyradicals and two carbonyl oxides (Criegee intermediates) using both density functional theory, B3LYP, and explicitly correlated coupled cluster theory, CCSD(T)-F12. All the studied peroxyradicals react very slowly with SO(2) due to energy barriers (activation energies) of around 10 kcal/mol or more. We find that water molecules are not able to catalyze these reactions. The reaction of stabilized Criegee intermediates with SO(2) is predicted to be fast, as the transition states for these oxidation reactions are below the free reactants in energy. The atmospheric relevance of these reactions depends on the lifetimes of the Criegee intermediates, which, at present, is highly uncertain.
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