Ab initio studies of O2-(H2O)n and O3-(H2O)n anionic molecular clusters, n≤12

Nicolai Christian Bork, T. Kurtén, Martin Andreas Bødker Enghoff, Jens Olaf Pepke Pedersen, K. V. Mikkelsen, Henrik Svensmark

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    Abstract

    An ab initio study of gaseous clusters of O2− and O2− with water is presented. Based on thorough scans of configurational space, we determine the thermodynamics of cluster growth. The results are in good agreement with benchmark computational methods and existing experimental data. We find that anionic O2−(H2O)n and O3−(H2O)n clusters are thermally stabilized at typical atmospheric conditions for at least n = 5. The first 4 water molecules are strongly bound to the anion due to delocalization of the excess charge while stabilization of more than 4 H2O is due to normal hydrogen bonding. Although clustering up to 12 H2O, we find that the O2 and O3 anions retain at least ca. 80 % of the charge and are located at the surface of the cluster. The O2− and O3− speicies are thus accessible for further reactions. Finally, the thermodynamics of a few relevant cluster reactions are considered.
    Original languageEnglish
    JournalAtmospheric Chemistry and Physics Discussions
    Volume11
    Issue number14
    Pages (from-to)13947-13973
    ISSN1680-7367
    DOIs
    Publication statusPublished - 2011

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