title: The vibrational spectrum of CaCO3 aragonite: a combined experimental and quantum-mechanical investigation.
abstract: The vibrational properties of CaCO(3) 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.
authors.affiliation: Laboratoire de Chimie Physique et Microbiologie pour l'Environnement, UMR 7564, Université de Lorraine - CNRS, 405 rue de Vandoeuvre, 54601 Villers-lès-Nancy, France. cedric.carteret@univ-lorraine.fr
authors.forename: Cédric
authors.initials: C
authors.lastname: Carteret
authors.forename: Marco
authors.initials: M
authors.lastname: De La Pierre
authors.forename: Manuel
authors.initials: M
authors.lastname: Dossot
authors.forename: Fabien
authors.initials: F
authors.lastname: Pascale
authors.forename: Alessandro
authors.initials: A
authors.lastname: Erba
authors.forename: Roberto
authors.initials: R
authors.lastname: Dovesi