A computational study of the oxidation of SO_2 to SO_3 by gas-phase organic oxidants

Kurtén T.; Lane J.R.; J?rgensen S.; Kjaergaard H.G.

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A computational study of the oxidation of SO_2 to SO_3 by gas-phase organic oxidants

机译：气相有机氧化剂将SO_2氧化为SO_3的计算研究

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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.

机译：我们已经使用密度泛函理论B3LYP和显式相关的耦合簇理论CCSD（T）-F12研究了四种过氧自由基和两种羰基氧化物（Criegee中间体）将SO_2氧化为SO_3的方法。由于约10 kcal / mol或更高的能垒（活化能），所有研究的过氧自由基与SO_2的反应非常缓慢。我们发现水分子不能催化这些反应。预计稳定的Criegee中间体与SO_2的反应将很快，因为这些氧化反应的过渡态低于能量中的游离反应物。这些反应与大气的相关性取决于Criegee中间体的寿命，目前尚不确定。

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《The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory》 |2011年第31期|共13页
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Kurtén T.; Lane J.R.; J?rgensen S.; Kjaergaard H.G.;
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1. A computational study of the oxidation of SO_2 to SO_3 by gas-phase organic oxidants [J] . Kurtén T., Lane J.R., J?rgensen S., The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory . 2011,第31期

机译：气相有机氧化剂将SO_2氧化为SO_3的计算研究
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A computational study of the oxidation of SO_2 to SO_3 by gas-phase organic oxidants

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