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    Structure and Vibrational Spectra

    Access Status
    Fulltext not available
    Authors
    Dovesi, R.
    Ferrari, A.
    De La Pierre, Marco
    Orlando, R.
    Noël, Y.
    Date
    2013
    Type
    Book Chapter
    
    Metadata
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    Citation
    Dovesi, R. and Ferrari, A. and De La Pierre, M. and Orlando, R. and Noël, Y. 2013. Structure and Vibrational Spectra, in Jan Reedijk, K. (ed), Comprehensive Inorganic Chemistry II: From Elements to Applications (2nd ed), pp. 971-987. Amsterdam: Elsevier.
    Source Title
    Comprehensive Inorganic Chemistry II (Second Edition): From Elements to Applications
    DOI
    10.1016/B978-0-08-097774-4.00941-4
    ISBN
    9780080965291
    School
    Nanochemistry Research Institute
    URI
    http://hdl.handle.net/20.500.11937/9316
    Collection
    • Curtin Research Publications
    Abstract

    The way ab initio simulation provides the vibrational properties of crystalline compounds is described. The transverse optical (TO) and longitudinal optical (LO) branches of the infrared (IR) spectrum, the TO-LO splitting, the IR intensities, the vibrational contribution to the dielectric tensor, the Born effective charges, and the reflectance spectrum of large unit cell compounds such as forsterite (Mg2SiO4, 28 atoms/cell, olivine family) and grossular (Ca3Al2Si3O12, 80 atoms/cell, garnet family), are presented and discussed. Tools for the interpretation of the atomic motion for each normal mode are illustrated with examples.

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