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Issue 19, 2012
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Theoretical studies of atmospheric reaction mechanisms in the troposphere

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The chemistry of the atmosphere encompasses a vast number of reactions acting on a plethora of intermediates. These reactions, occurring sequentially and in parallel, give rise to intertwined and irreducible mechanisms describing the complex chemical transformations of organic and inorganic compounds in the atmosphere. The complexity of this system is that it requires combined experimental, theoretical, and modeling approaches to elucidate the characteristics of the individual reactions, and their mutual interaction. In this review, we describe recent results from quantum chemical and theoretical kinetic studies of relevance to atmospheric chemistry. The review first summarizes the most commonly used theoretical methodologies. It then examines the VOC oxidation initiation channels by OH, O3, NO3 and Cl, followed by the reactions of the alkyl, alkoxy, alkylperoxy and Criegee intermediates active in the subsequent oxidation steps. Specific systems such as the oxidation of aromatics and the current state of knowledge on OH-regeneration in VOC oxidation are also discussed, as well as some inorganic reactions.

Graphical abstract: Theoretical studies of atmospheric reaction mechanisms in the troposphere

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Publication details

The article was received on 09 Mar 2012 and first published on 01 Jun 2012

Article type: Critical Review
DOI: 10.1039/C2CS35070J
Chem. Soc. Rev., 2012,41, 6259-6293

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    Theoretical studies of atmospheric reaction mechanisms in the troposphere

    L. Vereecken and J. S. Francisco, Chem. Soc. Rev., 2012, 41, 6259
    DOI: 10.1039/C2CS35070J

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