A computational study of the oxidation of SO₂ to SO₃ by gas-phase organic oxidants

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dc.contributor.authorKurten, Theo
dc.contributor.authorLane, Joseph R.
dc.contributor.authorJørgensen, Solvejg
dc.contributor.authorKjaergaard, Henrik G.
dc.date.accessioned2011-09-01T22:40:40Z
dc.date.available2011-09-01T22:40:40Z
dc.date.issued2011
dc.description.abstractWe have studied the oxidation of SO₂ to SO₃ 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 SO₂ 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 SO₂ 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.en_NZ
dc.identifier.citationKurten, T., Lane, J.R., Jørgensen, S. & Kjaergaard, H.G. (2011). A computational study of the oxidation of SO₂ to SO₃ by gas-phase organic oxidants. The Journal of Physical Chemistry A, 115(31), 8669-8681.en_NZ
dc.identifier.doi10.1021/jp203907den_NZ
dc.identifier.urihttps://hdl.handle.net/10289/5669
dc.language.isoen
dc.publisherAmerican Chemical Societyen_NZ
dc.relation.isPartOfThe Journal of Physical Chemistryen_NZ
dc.relation.urihttp://pubs.acs.org/doi/abs/10.1021/jp203907den_NZ
dc.subjectchemistryen_NZ
dc.titleA computational study of the oxidation of SO₂ to SO₃ by gas-phase organic oxidantsen_NZ
dc.typeJournal Articleen_NZ
pubs.begin-page8669en_NZ
pubs.elements-id36195
pubs.end-page8681en_NZ
pubs.issue31en_NZ
pubs.volume115en_NZ
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