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    Vibrational Spectroscopy of Minerals through Ab Initio Methods

    Access Status
    Fulltext not available
    Authors
    de la Pierre, Marco
    Demichelis, Raffaella
    Dovesi, R.
    Date
    2016
    Type
    Book Chapter
    
    Metadata
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    Citation
    Pierre, M. and Demichelis, R. and Dovesi, R. 2016. Vibrational Spectroscopy of Minerals through Ab Initio Methods. In Molecular Modeling of Geochemical Reactions: An Introduction, 341-374. United States: Wiley.
    Source Title
    Molecular Modeling of Geochemical Reactions
    DOI
    10.1002/9781118845226.ch10
    School
    Department of Chemistry
    URI
    http://hdl.handle.net/20.500.11937/51335
    Collection
    • Curtin Research Publications
    Abstract

    This chapter provides examples that demonstrate the usefulness of ab initio (first principles) simulation in analysing the lattice dynamics and vibrational spectroscopic response of minerals. It focuses on the details of vibrational spectroscopies, namely, infrared, Raman and related techniques, as modelled through first principles methods. The chapter shows how the various tools and methods can be successfully applied to investigate the vibrational properties of mineral systems. Minerals belonging to diverse groups (carbonates, pyroxenes, oxides and hydroxides) are considered, so as to include a variety of compositions, structural motifs and physical properties. In the past few years, quantum mechanical ab initio schemes have been successfully applied to make crystal structural predictions and to unambiguously determine the atomic structure of minerals and solid-state systems. In this context, computing the vibrational spectrum provides information about the topography of the PES around the equilibrium position, as normal modes are obtained directly from second derivatives.

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