The Raman spectrum of diopside: a comparison between ab initio calculated and experimentally measured frequencies

@article{Prencipe2012TheRS,
  title={The Raman spectrum of diopside: a comparison between ab initio calculated and experimentally measured frequencies},
  author={Mauro Prencipe and Luciana Mantovani and Mario Tribaudino and Danilo Bersani and Pier Paolo Lottici},
  journal={European Journal of Mineralogy},
  year={2012},
  volume={24},
  pages={457-464}
}
The Raman spectrum of diopside has been calculated by using three purely Density Functional Theory (DFT) Hamiltonians (PBE, WCPBE, LDA), the Hartree-Fock Hamiltonian (HF) and three hybrid HF/DFT ones (B3LYP, WC1LYP, PBE0). A comparison has been done between the calculated frequencies with those measured by Raman spectroscopy on a natural sample, along with several different orientations and beam polarizations, or retrieved from literature; such a comparison demonstrated the excellent… Expand
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