Physics and Chemistry of Minerals

, Volume 36, Issue 7, pp 415–420 | Cite as

Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine

  • Loredana Valenzano
  • Alessio Meyer
  • Raffaella Demichelis
  • Bartolomeo Civalleri
  • Roberto Dovesi
Original Paper

Abstract

The IR and Raman spectra of spessartine garnet Mn3Al2Si3O12, are simulated with the periodic ab initio CRYSTAL code by adopting an all-electron Gaussian-type basis set and the B3LYP Hamiltonian. The frequencies of the 25 Raman active modes (3 of A 1g , 8 of E g and 14 of F 2g symmetry) and of the two sets of 17 F 1u transverse-optical and longitudinal-optical frequencies are generated, as well as the IR oscillator strength. The agreement between calculated and experimental data is excellent: for the IR and Raman sets, the mean absolute difference \( \overline{|\Updelta|}\) is 4.0 and 6.8 cm−1, respectively. Isotopic substitution permits to highlight the Mn, Al and Si participation to the various zones of the spectrum. Graphical animation, available on the authors’ web-site (http://www.crystal.unito.it/vibs/garnets/spessartine/), provides a very readable description of the movement of atoms and groups in each vibrational mode.

Keywords

Garnets Vibrational spectrum Periodic calculations Ab initio All-electron gaussian basis sets 

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Copyright information

© Springer-Verlag 2009

Authors and Affiliations

  • Loredana Valenzano
    • 1
    • 2
  • Alessio Meyer
    • 1
    • 2
  • Raffaella Demichelis
    • 1
    • 2
  • Bartolomeo Civalleri
    • 1
    • 2
  • Roberto Dovesi
    • 1
    • 2
  1. 1.Dipartimento di Chimica IFMUniversità di TorinoTorinoItaly
  2. 2.NIS, Nanostructured Interfaces and Surfaces, Centre of ExcellenceTorinoItaly

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