The vibrational spectrum of CaCO 3 aragonite: A combined experimental and quantum-mechanical investigation - Université de Lorraine Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2013

The vibrational spectrum of CaCO 3 aragonite: A combined experimental and quantum-mechanical investigation

Résumé

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.

Dates et versions

hal-01891700 , version 1 (09-10-2018)

Identifiants

Citer

Cédric Carteret, Marco de La Pierre, M. Dossot, Fabien Pascale, Alessandro Erba, et al.. The vibrational spectrum of CaCO 3 aragonite: A combined experimental and quantum-mechanical investigation. Journal of Chemical Physics, 2013, 138 (1), ⟨10.1063/1.4772960⟩. ⟨hal-01891700⟩
84 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More