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    The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities

    199805_199805.pdf (718.5Kb)
    Access Status
    Open access
    Authors
    Maschio, L.
    Demichelis, Raffaella
    Orlando, R.
    De La Pierre, M.
    Mahmoud, A.
    Dovesi, R.
    Date
    2014
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    Maschio, L. and Demichelis, R. and Orlando, R. and De La Pierre, M. and Mahmoud, A. and Dovesi, R. 2014. The Raman spectrum of grossular garnet: a quantum mechanical simulation of wavenumbers and intensities. Journal of Raman Spectroscopy. 45 (8): pp. 710-715.
    Source Title
    Journal of Raman Spectroscopy
    DOI
    10.1002/jrs.4527
    ISSN
    1097-4555
    School
    Nanochemistry Research Institute (Research Institute)
    URI
    http://hdl.handle.net/20.500.11937/32171
    Collection
    • Curtin Research Publications
    Abstract

    Raman spectroscopy is a standard and powerful investigation technique for minerals, and garnet is one of the most observed and visible minerals, undoubtfully important both as a witness of our planet’s evolution and as a main component in many high-tech applications. This paper presents the Raman spectrum of grossular, the calcium–aluminium end-member of garnets (Ca3Al2Si3O12), as computed by using an ab initio quantum-mechanical approach, an all-electron Gaussian-type basis set and the hybrid B3LYP functional. The wavenumbers of the 25 Raman active modes are in excellent agreement with the available experimental measurements, with the mean absolute difference being between 5 and 8 cm1. The apparent disagreement between a few experimental vs calculated data can be easily justified through the analysis of the corresponding calculated peak intensities, which is very low in all of these cases. The intensities of the Raman active modes of grossular were calculated here for the first time, thanks to a recent implementation by some of the present authors that allow for accurate predictions of the Raman spectra of minerals. To the authors’ knowledge, there are no tabulated data sets for Raman intensities of grossular, although qualitative information can be extracted from the published spectra. This study can then be considered as an accurate reference data set for grossular, other than a clear evidence that quantum-mechanical simulation is an actual tool to predict spectroscopic properties of minerals.

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