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    The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

    200844_200844.pdf (902.4Kb)
    Access Status
    Open access
    Authors
    Dovesi, R.
    De La Pierre, Marco
    Ferrari, A.
    Pascale, F.
    Maschio, L.
    Zicovich-Wilson, C.
    Date
    2011
    Collection
    • Curtin Research Publications
    Type
    Journal Article
    Metadata
    Show full item record
    Abstract

    The IR vibrational properties and the corresponding reflectance spectra of the six most common members of the garnet family (pyrope Mg3Al2Si3O12, almandine Fe3Al2Si3O12, spessartine Mn3Al2Si3O12, grossular Ca3Al2Si3O12, uvarovite Ca3Cr2Si3O12, and andradite Ca3Fe2Si3O12) were simulated at the ab initio level with the CRYSTAL09 code by using a large all-electron Gaussian-type basis set and the B3LYP hybrid functional. The 17 IR active F1u transverse optical (TO) and longitudinal optical (LO) frequencies, the oscillator strengths, the high frequency and static dielectric constants, and the reflectance spectrum were computed. The agreement with experiments for the TO and LO peaks is always excellent, the mean absolute difference for the whole set of data (overall 178 peaks) being 5 cm−1. Oscillator strengths, calculated from the mass-weighted effective Born charges, are found in semi-quantitative agreement with the experimental data. The reflectance spectra, simulated through the classical dispersion relation, reproduce the experimental curves extremely well. The availability of the full set of simulated frequencies and intensities, obtained by using uniform computational tools (computer code, variational basis sets, density functional), permits the establishment of correlations between IR wavenumbers and structural features suggested, but only partially documented, in the past.

    Citation
    Dovesi, R. and De La Pierre, M. and Ferrari, A. and Pascale, F. and Maschio, L. and Zicovich-Wilson, C. 2011. The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study. American Mineralogist. 96 (11-12): pp. 1787-1798.
    Source Title
    American Mineralogist
    URI
    http://hdl.handle.net/20.500.11937/16869
    DOI
    10.2138/am.2011.3804
    Department
    Department of Applied Chemistry

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