The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation
The vibrational properties of CaCO3 aragonite have been investigated both theoretically, by using a quantum mechanical approach (all electron Gaussian type basis set and B3LYP HF-DFT hybrid functional, as implemented in the CRYSTAL code) and experimentally, by collecting polarized infrared (IR) refl...
| Main Authors: | , , , , , |
|---|---|
| Format: | Journal Article |
| Published: |
American Institute of Physics
2013
|
| Online Access: | http://hdl.handle.net/20.500.11937/6114 |
| _version_ | 1848744983560978432 |
|---|---|
| author | Carteret, C. De La Pierre, Marco Dossot, M. Pascale, F. Erba, A. Dovesi, R. |
| author_facet | Carteret, C. De La Pierre, Marco Dossot, M. Pascale, F. Erba, A. Dovesi, R. |
| author_sort | Carteret, C. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The vibrational properties of CaCO3 aragonite have been investigated both theoretically, by using a quantum mechanical approach (all electron Gaussian type basis set and B3LYP HF-DFT hybrid functional, as implemented in the CRYSTAL code) and experimentally, by collecting polarized infrared (IR) reflectance and Raman spectra. The combined use of theory and experiment permits on the one hand to analyze the many subtle features of the measured spectra, on the other hand to evidentiate limits and deficiencies of both approaches. The full set of TO and LO IR active modes, their intensities, the dielectric tensor (in its static and high frequency components), and the optical indices have been determined, as well as the Raman frequencies. Tools such as isotopic substitution and graphical animation of the modes are available, that complement the analysis of the spectrum. |
| first_indexed | 2025-11-14T06:10:08Z |
| format | Journal Article |
| id | curtin-20.500.11937-6114 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T06:10:08Z |
| publishDate | 2013 |
| publisher | American Institute of Physics |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-61142019-02-19T05:35:28Z The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation Carteret, C. De La Pierre, Marco Dossot, M. Pascale, F. Erba, A. Dovesi, R. The vibrational properties of CaCO3 aragonite have been investigated both theoretically, by using a quantum mechanical approach (all electron Gaussian type basis set and B3LYP HF-DFT hybrid functional, as implemented in the CRYSTAL code) and experimentally, by collecting polarized infrared (IR) reflectance and Raman spectra. The combined use of theory and experiment permits on the one hand to analyze the many subtle features of the measured spectra, on the other hand to evidentiate limits and deficiencies of both approaches. The full set of TO and LO IR active modes, their intensities, the dielectric tensor (in its static and high frequency components), and the optical indices have been determined, as well as the Raman frequencies. Tools such as isotopic substitution and graphical animation of the modes are available, that complement the analysis of the spectrum. 2013 Journal Article http://hdl.handle.net/20.500.11937/6114 10.1063/1.4772960 American Institute of Physics fulltext |
| spellingShingle | Carteret, C. De La Pierre, Marco Dossot, M. Pascale, F. Erba, A. Dovesi, R. The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation |
| title | The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation |
| title_full | The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation |
| title_fullStr | The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation |
| title_full_unstemmed | The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation |
| title_short | The vibrational spectrum of CaCO3 aragonite: A combined experimental and quantum-mechanical investigation |
| title_sort | vibrational spectrum of caco3 aragonite: a combined experimental and quantum-mechanical investigation |
| url | http://hdl.handle.net/20.500.11937/6114 |