The vibrational spectrum of CaCO_3 aragonite: A combined experimental and quantum-mechanical investigation

Publication

Reference: Carteret Cédric, De La Pierre Marco, Dossot Manuel, Pascale Fabien, Erba Alessandro, Dovesi Roberto (2013). The vibrational spectrum of $CaCO_3$ aragonite: A combined experimental and quantum-mechanical investigation. J. Chem. Phys., 138, 014201 - 014201.

Names

Title: The vibrational spectrum of $CaCO_3$ 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.
Keywords: density functional theory, infrared spectra, quantum theory, Raman spectra, reflectivity, refractive index, band list, vibrational modes, Phonons in crystal lattices, Optical constants, minerals, carbonates, aragonite
Content: spectral data, band list data, numerical model, experimental physics

Doi

10.1063/1.4772960

Identifiers