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Marco De La Pierre, Cédric Carteret, Roberto Orlando and Roberto Dovesi Use of ab initio methods for the interpretation of the experimental IR reflectance spectra of crystalline compounds Journal of Computational Chemistry 34

Version of Record online: 4 APR 2013 | DOI: 10.1002/jcc.23283

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Ab initio simulation can be used as a complementary tool for the interpretation of experimental infrared reflectance spectra of solids. Accurate computed frequencies and intensities are an excellent guess for the best fit process used to extract the corresponding experimental quantities. Most of the symmetry-allowed fundamental modes are in this way identified, including low-intensity features. Combination modes are characterized, while artifacts due to background and noise are more easily disregarded.

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