Ab initio quantum mechanical study of γ-AlOOH boehmite: Structure and vibrational spectrum

Physics and Chemistry of Minerals

Volumn 36, Issue 1, 2009, Pages 47-59

  Noel, Yves ^a   Demichelis, Raffaella ^b   Pascale, Fabien ^c   Ugliengo, Piero ^b   Orlando, Roberto ^d   Dovesi, Roberto ^b  

^a SORBONNE UNIVERSITÉ   (France)

^b UNIVERSITY OF TURIN   (Italy)

^c Nancy University CNRS   (France)

^d UNIVERSITY OF EASTERN PIEDMONT   (Italy)

Author keywords

Boehmite; Quantum mechanical simulation; Structure; Vibrational spectrum

Indexed keywords

CRYSTAL STRUCTURE; HYDROGEN; HYDROGEN BONDS; MOLECULAR SPECTROSCOPY; VIBRATIONAL SPECTRA;

AB INITIO; ABSOLUTE DIFFERENCES; ANHARMONICITY; B3LYP HAMILTONIANS; BASIS SETS; BENDING MODES; BOEHMITE; EXPERIMENTAL FREQUENCIES; GAUSSIAN; HARMONIC FREQUENCIES; MINIMUM ENERGY STRUCTURES; OH GROUPS; QUANTUM MECHANICALS; QUANTUM-MECHANICAL SIMULATION; SPACE GROUPS; STRETCHING MODES; STRUCTURE; TRANSITION STATES;

ALUMINUM;

BOEHMITE; CHEMICAL BONDING; CRYSTAL STRUCTURE; EXPERIMENTAL MINERALOGY; HARMONIC ANALYSIS; QUANTUM MECHANICS;

EID: 58149161874     PISSN: 03421791     EISSN: 14322021     Source Type: Journal    
DOI: 10.1007/s00269-008-0257-z     Document Type: Article

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