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Mauro Prencipe Simulation of vibrational spectra of crystals by ab initio calculations: an invaluable aid in the assignment and interpretation of the Raman signals. The case of jadeite (NaAlSi2O6) Journal of Raman Spectroscopy 43

Version of Record online: 20 JUL 2012 | DOI: 10.1002/jrs.4040

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First principles calculation of the Raman-active normal modes and wavenumbers of jadeite. The average discrepancy between the position of the calculated and experimental Raman signals is less than 4 cm–1. The attribution of each signal to a specific pattern of atomic motion has been performed.

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