The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation
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Copyright 2013 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in Carteret, C. and De La Pierre, M. and Dossot, M. and Pascale, F. and Erba, A. and Dovesi, R. 2013. The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation. The Journal of Chemical Physics. 138: Article ID 014201 and may be found at http://doi.org/10.1063/1.4772960
The vibrational properties of CaCO3 aragonite have been investigated both theoretically, by using a quantum mechanical approach (all electron Gaussian type basis set and B3LYP HF-DFT hybrid functional, as implemented in the CRYSTAL code) and experimentally, by collecting polarized infrared (IR) reflectance and Raman spectra. The combined use of theory and experiment permits on the one hand to analyze the many subtle features of the measured spectra, on the other hand to evidentiate limits and deficiencies of both approaches. The full set of TO and LO IR active modes, their intensities, the dielectric tensor (in its static and high frequency components), and the optical indices have been determined, as well as the Raman frequencies. Tools such as isotopic substitution and graphical animation of the modes are available, that complement the analysis of the spectrum.