Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum
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 trans...
| Main Authors: | , , , , , |
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| Format: | Journal Article |
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Springer-Verlag GmbH
2009
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| Online Access: | http://hdl.handle.net/20.500.11937/8835 |
| _version_ | 1848745774705278976 |
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| author | Noel, Y. Demichelis, Raffaella Pascale, F. Ugliengo, P. Orlando, R. Dovesi, R. |
| author_facet | Noel, Y. Demichelis, Raffaella Pascale, F. Ugliengo, P. Orlando, R. Dovesi, R. |
| author_sort | Noel, Y. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T06:22:42Z |
| format | Journal Article |
| id | curtin-20.500.11937-8835 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:22:42Z |
| publishDate | 2009 |
| publisher | Springer-Verlag GmbH |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-88352017-02-28T01:30:44Z Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum Noel, Y. Demichelis, Raffaella Pascale, F. Ugliengo, P. Orlando, R. Dovesi, R. boehmite · structure · vibrational spectrum · quantum-mechanic 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. 2009 Journal Article http://hdl.handle.net/20.500.11937/8835 Springer-Verlag GmbH restricted |
| spellingShingle | boehmite · structure · vibrational spectrum · quantum-mechanic Noel, Y. Demichelis, Raffaella Pascale, F. Ugliengo, P. Orlando, R. Dovesi, R. Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum |
| title | Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum |
| title_full | Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum |
| title_fullStr | Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum |
| title_full_unstemmed | Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum |
| title_short | Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum |
| title_sort | ab initio quantum mechanical study of [gamma]-alooh boehmite: structure and vibrational spectrum |
| topic | boehmite · structure · vibrational spectrum · quantum-mechanic |
| url | http://hdl.handle.net/20.500.11937/8835 |