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The HO2 + (H2O)n + O3 reaction: an overview and recent developments

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Abstract

The present work is concerned with the reaction of the hydroperoxyl radical with ozone, which is key in the atmosphere. We first give a brief overview which emphasizes theoretical work developed at the authors’ Group, considering not only the naked reaction (n = 0) but also the reaction with one water molecule added to the reactants (n = 1). Aiming at a broad and contextual understanding of the role of water, we have also very recently published the results of the investigation considering the addition of water dimers (n = 2) and trimers (n = 3) to the reactants. Such results are also succinctly addressed before we present our latest and unpublished research endeavors. These consist of two items: the first one addresses a new mechanistic pathway for hydrogen-abstraction in n = 2–4 cases, in which we observe a Grotthuss-like hydrogen shuttling mechanism that interconverts covalent and hydrogen bonds (water molecules are no longer spectators); the second addresses our exploratory calculations of the HO2 + O3 reaction inside a (H2O)20 water cage, where we strive to give a detailed insight of the molecular processes behind the uptake of gas-phase molecules by a water droplet.

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  1. Centro de Química and Departamento de Química, Universidade de Coimbra, 3004-535, Coimbra, Portugal

    Luís P. Viegas & António J.C. Varandas

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  1. Luís P. Viegas
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  2. António J.C. Varandas
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Viegas, L., Varandas, A. The HO2 + (H2O)n + O3 reaction: an overview and recent developments. Eur. Phys. J. D 70, 48 (2016). https://doi.org/10.1140/epjd/e2016-60733-5

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