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    A first principles determination of the orientation of H3O+ in hydronium

    Access Status
    Fulltext not available
    Authors
    Gale, Julian
    Wright, Kathleen
    Hudson-edwards, Karen
    Date
    2010
    Type
    Journal Article
    
    Metadata
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    Citation
    Gale, Julian and Wright, Kathleen and Hudson-edwards, Karen. 2010. A first principles determination of the orientation of H3O+ in hydronium. American Mineralogist 95: pp. 1109-1112.
    Source Title
    American Mineralogist
    DOI
    10.2138/am.2010.3537
    ISSN
    0003004X
    Faculty
    Nanochemistry Research Institute (NRI)
    Faculty of Science and Engineering
    School
    Nanochemistry Research Institute (Research Institute)
    URI
    http://hdl.handle.net/20.500.11937/29352
    Collection
    • Curtin Research Publications
    Abstract

    The existence or otherwise of the hydronium cation within the mineral alunite has proved difficult to verify based on experimental data alone. In the present study, we employ first-principles quantum mechanical techniques to determine the nature of the structure of hydronium alunite. A new model for the hydrogen atom disorder is predicted that differs from a proposed arrangement in the case of the analogous stoichiometric hydronium jarosite. Instead of occupying one of two orientations that respect the threefold symmetry axis passing through the oxygen, the cation is found to occupy a tilted orientation leading to a greater degree of disorder. Dynamical simulations indicate that the reorientation of the hydronium ions is rapid and exhibits no correlation between the cation sites. The higher level of disorder in the hydrogen positions offers an explanation as to why their location has proved elusive thus far.

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