Ab initio study of the vibrational spectrum and related properties of crystalline compounds; the case of CaCO3 calcite

Zeitschrift fur Physikalische Chemie

Volumn 220, Issue 7, 2006, Pages 893-912

  Valenzano, Loredana ^a   Torres, Fernando J ^a   Doll, Klaus ^b   Pascale, Fabien ^c   Zicovich Wilson, Claudio M ^d   Dovesi, Roberto ^a  

^a UNIVERSITY OF TURIN   (Italy)

^b TECHNICAL UNIVERSITY OF BRAUNSCHWEIG   (Germany)

^c Nancy University CNRS   (France)

^d UNIVERSIDAD AUTÓNOMA DEL ESTADO DE MORELOS   (Mexico)

Author keywords

Ab Initio Simulation; Calcite; IR Intensities; Vibrations

Indexed keywords

CALCIUM CARBONATE; CALCULATIONS; CARBONATE MINERALS; CRYSTALS; DIELECTRIC DEVICES; ERROR STATISTICS; TENSORS; VIBRATIONAL SPECTRA;

AB INITIO SIMULATIONS; CRYSTALLINE COMPOUNDS; EXPERIMENTAL FREQUENCIES; GRAPHICAL REPRESENTATIONS; HIGH-FREQUENCY DIELECTRICS; IR INTENSITIES; MEAN ABSOLUTE DIFFERENCES; VIBRATIONS;

CALCITE;

EID: 33746291367     PISSN: 09429352     EISSN: None     Source Type: Journal    
DOI: 10.1524/zpch.2006.220.7.893     Document Type: Article

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