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    Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds

    200765_200765.pdf (5.964Mb)
    Access Status
    Open access
    Authors
    De La Pierre, Marco
    Orlando, R.
    Dovesi, R.
    Date
    2014
    Type
    Journal Article
    
    Metadata
    Show full item record
    Citation
    De La Pierre, M. and Orlando, R. and Dovesi, R. 2014. Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds. Journal of Computational Chemistry. 34 (17): pp. 1476-1485.
    Source Title
    Journal of Computational Chemistry
    DOI
    10.1002/jcc.23283
    ISSN
    01928651
    School
    Department of Applied Chemistry
    Remarks

    This is the accepted version of the following article: De La Pierre, M. and Orlando, R. and Dovesi, R. 2014. Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds. Journal of Computational Chemistry. 34 (17): pp. 1476-1485, which has been published in final form at http://doi.org/10.1002/jcc.23283

    URI
    http://hdl.handle.net/20.500.11937/18954
    Collection
    • Curtin Research Publications
    Abstract

    It is shown that ab initio simulation can be used as a powerful complementary tool in the interpretation of the experimental reflectance spectra R(v) of crystalline compounds. Experimental frequencies and intensities are obtained from a best fit of R(v) with a set of damped harmonic oscillators, whose number and initial position in frequency can dramatically influence the final results, as the parameters are strongly correlated. Computed ab initio values for frequencies and intensities are accurate enough to represent an excellent starting point for the best fit process. Moreover, at variance with respect to experiment, simulation permits to identify all the symmetry allowed modes, also when characterized by low intensity or when close to a very intense peak. Overall, simulation-aided analysis of experimental spectra prevents from classifying combination modes as fundamental modes and permits to discard artifacts due to superposition of bands, background, and noise. Finally, it allows to (almost) completely characterize the set of fundamental modes.

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