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    Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine

    Access Status
    Fulltext not available
    Authors
    Valenzano, L.
    Meyer, A.
    Demichelis, Raffaella
    Civalleri, B.
    Dovesi, R.
    Date
    2009
    Type
    Journal Article
    
    Metadata
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    Citation
    Valenzano, L. and Meyer, A. and Demichelis, R. and Civalleri, B. and Dovesi, R. 2009. Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine. Physics and Chemistry of Minerals. 36: pp. 415-420.
    Source Title
    Physics and Chemistry of Minerals
    ISSN
    03421791
    URI
    http://hdl.handle.net/20.500.11937/16416
    Collection
    • Curtin Research Publications
    Abstract

    The IR and Raman spectra of spessartine garnet Mn3Al2Si3O12, are simulated with the periodic ab initio CRYSTAL code by adopting an all-electron Gaussian-type basis set and the B3LYP Hamiltonian. The frequencies of the 25 Raman active modes (3 of A1g, 8 of Eg and 14 of F2g symmetry) and of the two sets of 17 F1u transverse-optical and longitudinal-optical frequencies are generated, as well as the IR oscillator strength. The agreement between calculated and experimental data is excellent: for the IR and Raman sets, the mean absolute difference jDj is 4.0 and 6.8 cm-1, respectively. Isotopic substitution permits to highlight the Mn, Al and Si participation to the various zones of the spectrum. Graphical animation, available on the authors’ web-site (http://www.crystal.unito.it/vibs/garnets/spessartine/), provides a very readable description of the movement of atoms and groups in each vibrational mode

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