The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study
Powder and single crystal Raman spectra of the two most common phases of calcium carbonate are calculated with ab initio techniques (using a “hybrid” functional and a Gaussian-type basis set) and measured both at 80 K and room temperature. Frequencies of the Raman modes are in very good agreement be...
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| Format: | Journal Article |
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American Institute of Physics
2014
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| Online Access: | http://hdl.handle.net/20.500.11937/26373 |
| _version_ | 1848751968272515072 |
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| author | De La Pierre, Marco Carteret, C. Maschio, L. Andre, E. Orlando, R. Dovesi, R. |
| author_facet | De La Pierre, Marco Carteret, C. Maschio, L. Andre, E. Orlando, R. Dovesi, R. |
| author_sort | De La Pierre, Marco |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | Powder and single crystal Raman spectra of the two most common phases of calcium carbonate are calculated with ab initio techniques (using a “hybrid” functional and a Gaussian-type basis set) and measured both at 80 K and room temperature. Frequencies of the Raman modes are in very good agreement between calculations and experiments: the mean absolute deviation at 80 K is 4 and 8 cm−1 for calcite and aragonite, respectively. As regards intensities, the agreement is in general good, although the computed values overestimate the measured ones in many cases. The combined analysis permits to identify almost all the fundamental experimental Raman peaks of the two compounds, with the exception of either modes with zero computed intensity or modes overlapping with more intense peaks. Additional peaks have been identified in both calcite and aragonite, which have been assigned to 18O satellite modes or overtones. The agreement between the computed and measured spectra is quite satisfactory; in particular, simulation permits to clearly distinguish between calcite and aragonite in the case of powder spectra, and among different polarization directions of each compound in the case of single crystal spectra. |
| first_indexed | 2025-11-14T08:01:09Z |
| format | Journal Article |
| id | curtin-20.500.11937-26373 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:01:09Z |
| publishDate | 2014 |
| publisher | American Institute of Physics |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-263732019-02-19T05:35:39Z The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study De La Pierre, Marco Carteret, C. Maschio, L. Andre, E. Orlando, R. Dovesi, R. quantum mechanical simulation Polarized Raman spectra single crystal polycrystalline powder ab initio Raman intensities calcium carbonate wavenumbers CRYSTAL code Powder and single crystal Raman spectra of the two most common phases of calcium carbonate are calculated with ab initio techniques (using a “hybrid” functional and a Gaussian-type basis set) and measured both at 80 K and room temperature. Frequencies of the Raman modes are in very good agreement between calculations and experiments: the mean absolute deviation at 80 K is 4 and 8 cm−1 for calcite and aragonite, respectively. As regards intensities, the agreement is in general good, although the computed values overestimate the measured ones in many cases. The combined analysis permits to identify almost all the fundamental experimental Raman peaks of the two compounds, with the exception of either modes with zero computed intensity or modes overlapping with more intense peaks. Additional peaks have been identified in both calcite and aragonite, which have been assigned to 18O satellite modes or overtones. The agreement between the computed and measured spectra is quite satisfactory; in particular, simulation permits to clearly distinguish between calcite and aragonite in the case of powder spectra, and among different polarization directions of each compound in the case of single crystal spectra. 2014 Journal Article http://hdl.handle.net/20.500.11937/26373 10.1063/1.4871900 American Institute of Physics fulltext |
| spellingShingle | quantum mechanical simulation Polarized Raman spectra single crystal polycrystalline powder ab initio Raman intensities calcium carbonate wavenumbers CRYSTAL code De La Pierre, Marco Carteret, C. Maschio, L. Andre, E. Orlando, R. Dovesi, R. The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study |
| title | The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study |
| title_full | The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study |
| title_fullStr | The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study |
| title_full_unstemmed | The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study |
| title_short | The Raman spectrum of CaCO3 polymorphs calcite and aragonite: A combined experimental and computational study |
| title_sort | raman spectrum of caco3 polymorphs calcite and aragonite: a combined experimental and computational study |
| topic | quantum mechanical simulation Polarized Raman spectra single crystal polycrystalline powder ab initio Raman intensities calcium carbonate wavenumbers CRYSTAL code |
| url | http://hdl.handle.net/20.500.11937/26373 |