The vibrational spectrum of lizardite-1T [Mg3Si 2O5(OH)4] at the Γ point: A contribution from an ab initio periodic B3LYP calculation

American Mineralogist

Volumn 94, Issue 7, 2009, Pages 986-994

  Prencipe, Mauro ^a   Noel, Yves ^b   Bruno, Marco ^a   Dovesi, Roberto ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b SORBONNE UNIVERSITÉ   (France)

Author keywords

Computational modeling; Lizardite; Normal modes; Vibrational frequencies

Indexed keywords

KAOLINITE; VIBRATIONAL SPECTRA;

ANHARMONIC CORRECTION; COMPUTATIONAL MODEL; EXPERIMENTAL SPECTRA; HARMONIC APPROXIMATION; INFRARED AND RAMAN SPECTRA; LIZARDITE; NORMAL MODES; VIBRATIONAL TRANSITIONS;

CALCULATIONS;

HYDROXYL RADICAL; INFRARED SPECTROSCOPY; LIZARDITE; NUMERICAL MODEL; RAMAN SPECTROSCOPY; VIBRATION;

EID: 68949090413     PISSN: 0003004X     EISSN: None     Source Type: Journal    
DOI: 10.2138/am.2009.3127     Document Type: Article

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