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    Theoretical Infrared Absorption Coefficient of OH Groups in Minerals

    Access Status
    Fulltext not available
    Authors
    Balan, E.
    Refson, K.
    Blanchard, M.
    Delattre, S.
    Lazzeri, M.
    Ingrin, J.
    Mauri, F.
    Wright, Kathleen
    Winkler, B.
    Date
    2008
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Balan, Etienne and Refson, Keith and Blanchard, Marc and Delattre, Simon and Lazzeri, Michele and Ingrin, Jannick and Mauri, Francesco and Wright, Kate and Winkler, Bjoern. 2008. Theoretical Infrared Absorption Coefficient of OH Groups in Minerals. American Mineralogist. 93 (5-6): 950-953.
    Source Title
    American Mineralogist
    DOI
    10.2138/am.2008.2889
    Faculty
    Nanochemistry Research Centre
    School
    Nanochemistry Research Institute (Research Institute)
    URI
    http://hdl.handle.net/20.500.11937/12890
    Collection
    • Curtin Research Publications
    Abstract

    The integrated molar absorption coefficient of isolated and localized OH groups in selected minerals is theoretically investigated within the density functional theory framework. The overall decrease in absorption coefficient of stretching modes observed with increasing frequency is consistent with the experimental observations. It is related to a decrease in the magnitude of the hydrogen Born effective charge tensor projected along the OH bond as a function of increasing H-bonding. The scatter of theoretical data shows that the use of a general calibration of infrared absorbances in minerals cannot lead to accurate water contents. In contrast, the combination of theoretical modeling and experimental measurements should improve the determination of the hydrogen distribution among structurally distinct OH defects in nominally anhydrous minerals.

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