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dc.contributor.authorNoel, Y.
dc.contributor.authorDemichelis, Raffaella
dc.contributor.authorPascale, F.
dc.contributor.authorUgliengo, P.
dc.contributor.authorOrlando, R.
dc.contributor.authorDovesi, R.
dc.identifier.citationNoel, Y. and Demichelis, R. and Pascale, F. and Ugliengo, P. and Orlando, R. and Dovesi, R. 2009. Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum.. Physics and Chemistry of Minerals. 36 (1): pp. 47-59.

The structure and vibrational spectrum of boehmite have been in- vestigated at the quantum-mechanical level with the CRYSTAL code, using a Gaussian-type basis set and the B3LYP Hamiltonian. Three space groups are considered in this study: Cmcm, Cmc21, P21/c. Cmcm turns out to corre- spond to a transition state, whereas Cmc21 and P21/c are minimum energy structures. The difference among them is the position of H atoms only, the Al-O frame being essentially the same. Harmonic frequencies at the ?? point have been computed. The comparison between calculated and experimental frequencies shows a good agreement for the Al-O part of the spectrum (under 790 cm-1). For the Al-OH bending modes (800-1300 cm-1) an absolute dif- ferences of 50-100 cm-1 is observed; for the OH stretching modes (3200-3500 cm-1) it increases to 120-200 cm-1: anharmonicity is large because OH groupsare involved in strong hydrogen bonds.

dc.publisherSpringer-Verlag GmbH
dc.subjectboehmite · structure · vibrational spectrum · quantum-mechanic
dc.titleAb initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum
dc.typeJournal Article
dcterms.source.titlePhysics and Chemistry of Minerals
curtin.accessStatusFulltext not available

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