What is it about?
The deconvolution and interpretation of experimental Raman spectra is in general much easier if a calculation is performed which provides reliable vibrational frequencies of the Raman active modes. Moreover, the attribution of each observed Raman signal to specific vibrational patterns (atomic motion) can easily be done by analyzing the calculated normal modes.
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Why is it important?
The calculation of Raman spectra of molecules is perfomed with success since decades, by now. In the fied of solids (crystals) however, technical difficulties prevented the calculation of very accurate vibrational frequencies, till the hybrid HF/DFT functionals made their appearance in quantum-chemical codes for solids. With HF/DFT functional (like B3LYP), the average error between calculated and experimental vibrational frequencies is very often less than 5 cm^-1.
Read the Original
This page is a summary of: 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, July 2012, Wiley,
DOI: 10.1002/jrs.4040.
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Resources
The Raman spectrum of diopside: a comparison between ab initio calculated and experimentally measured frequencies
First principles calculation of the Raman spectrum of diopside
The vibrational spectrum of lizardite-1T [Mg3Si2O5(OH)(4)] at the Gamma point: A contribution from an ab initio periodic B3LYP calculation
First principles calculation of IR and Raman spectrum of Lizardite
Quantum-mechanical calculation of the vibrational spectrum of beryl (Al4Be6Si12O36) at the Gamma point
First principles calculation of IR and Raman spectrum of beryl
The vibrational spectrum of calcite (CaCO3): an ab initio quantum-mechanical calculation
First principles calculation of the vibrational spectrum of calcite
Raman spectrum of pyroxenes from first principles computation
Presentation about a computational study of the Raman spectra of diopside, jadeite and omphacite (pyroxenes). RAA meeting 2011, Parma, 5-8/9/2011
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