Full calculation of the Raman spectrum of jadeite: both frequencies and intensities

What is it about?

This paper concerns the calculation of the full Raman spectrum of a crystalline substance of moderate complexity (jadeite: NaAlSi2O6). The calculation, by means of an hybrid HF/DFT functional, provides an excellent agreement with the experimental spectrum and no rescaling of the frequencies is needed.

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Why is it important?

The very good match between calculated and experimental spectra, either concerning the frequencies or the intensities, allows for a trustul assignment of all of the observed Raman signals of a crystalline substance, together with a correct description of the atomic motions corresponding to each mode.