The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study

American Mineralogist

Volumn 96, Issue 11-12, 2011, Pages 1787-1798

  Dovesi, Roberto ^a   Pierre, Marco De La ^b   Ferrari, Anna M ^a   Pascale, Fabien ^b   Maschio, Lorenzo ^a   Zicovich Wilson, Claudio M ^c  

^a UNIVERSITY OF TURIN   (Italy)

^b Universidad Autónoma del Estado de Morelos ^*  (France)

^c UNIVERSIDAD AUTÓNOMA DEL ESTADO DE MORELOS   (Mexico)

Author keywords

Ab initio calculations; All electron gaussian basis sets; B3LYP functional; CRYSTAL code; Garnet; IR frequencies; IR intensities; Reflectance spectrum

Indexed keywords

ALUMINUM COMPOUNDS; CALCIUM COMPOUNDS; CALCULATIONS; CHROMIUM COMPOUNDS; COMPUTATIONAL METHODS; GARNETS; GAUSSIAN DISTRIBUTION; IRON COMPOUNDS; QUANTUM THEORY; REFLECTION; VIBRATIONS (MECHANICAL);

AB INITIO CALCULATIONS; B3LYP FUNCTIONAL; CRYSTAL CODES; GAUSSIAN BASIS SETS; IR FREQUENCIES; IR INTENSITIES; REFLECTANCE SPECTRUM;

SILICON;

CRYSTAL; ELECTRON; EXPERIMENTAL MINERALOGY; GARNET; GAUSSIAN METHOD; INFRARED SPECTROSCOPY; OPTICAL PROPERTY; QUANTITATIVE ANALYSIS; QUANTUM MECHANICS; VIBRATION;

EID: 81855190689     PISSN: 0003004X     EISSN: 19453027     Source Type: Journal    
DOI: 10.2138/am.2011.3804     Document Type: Article

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