Theoretical Infrared Absorption Coefficient of OH Groups in Minerals
The integrated molar absorption coefficient of isolated and localized OH groups in selected minerals is theoretically investigated within the density functional theory framework. The overall decrease in absorption coefficient of stretching modes observed with increasing frequency is consistent with...
| Main Authors: | , , , , , , , , |
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| Format: | Journal Article |
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Mineralogical Society of America
2008
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| Online Access: | http://hdl.handle.net/20.500.11937/12890 |
| _version_ | 1848748202219536384 |
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| author | Balan, E. Refson, K. Blanchard, M. Delattre, S. Lazzeri, M. Ingrin, J. Mauri, F. Wright, Kathleen Winkler, B. |
| author_facet | Balan, E. Refson, K. Blanchard, M. Delattre, S. Lazzeri, M. Ingrin, J. Mauri, F. Wright, Kathleen Winkler, B. |
| author_sort | Balan, E. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The integrated molar absorption coefficient of isolated and localized OH groups in selected minerals is theoretically investigated within the density functional theory framework. The overall decrease in absorption coefficient of stretching modes observed with increasing frequency is consistent with the experimental observations. It is related to a decrease in the magnitude of the hydrogen Born effective charge tensor projected along the OH bond as a function of increasing H-bonding. The scatter of theoretical data shows that the use of a general calibration of infrared absorbances in minerals cannot lead to accurate water contents. In contrast, the combination of theoretical modeling and experimental measurements should improve the determination of the hydrogen distribution among structurally distinct OH defects in nominally anhydrous minerals. |
| first_indexed | 2025-11-14T07:01:17Z |
| format | Journal Article |
| id | curtin-20.500.11937-12890 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:01:17Z |
| publishDate | 2008 |
| publisher | Mineralogical Society of America |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-128902017-10-02T02:28:09Z Theoretical Infrared Absorption Coefficient of OH Groups in Minerals Balan, E. Refson, K. Blanchard, M. Delattre, S. Lazzeri, M. Ingrin, J. Mauri, F. Wright, Kathleen Winkler, B. The integrated molar absorption coefficient of isolated and localized OH groups in selected minerals is theoretically investigated within the density functional theory framework. The overall decrease in absorption coefficient of stretching modes observed with increasing frequency is consistent with the experimental observations. It is related to a decrease in the magnitude of the hydrogen Born effective charge tensor projected along the OH bond as a function of increasing H-bonding. The scatter of theoretical data shows that the use of a general calibration of infrared absorbances in minerals cannot lead to accurate water contents. In contrast, the combination of theoretical modeling and experimental measurements should improve the determination of the hydrogen distribution among structurally distinct OH defects in nominally anhydrous minerals. 2008 Journal Article http://hdl.handle.net/20.500.11937/12890 10.2138/am.2008.2889 Mineralogical Society of America restricted |
| spellingShingle | Balan, E. Refson, K. Blanchard, M. Delattre, S. Lazzeri, M. Ingrin, J. Mauri, F. Wright, Kathleen Winkler, B. Theoretical Infrared Absorption Coefficient of OH Groups in Minerals |
| title | Theoretical Infrared Absorption Coefficient of OH Groups in Minerals |
| title_full | Theoretical Infrared Absorption Coefficient of OH Groups in Minerals |
| title_fullStr | Theoretical Infrared Absorption Coefficient of OH Groups in Minerals |
| title_full_unstemmed | Theoretical Infrared Absorption Coefficient of OH Groups in Minerals |
| title_short | Theoretical Infrared Absorption Coefficient of OH Groups in Minerals |
| title_sort | theoretical infrared absorption coefficient of oh groups in minerals |
| url | http://hdl.handle.net/20.500.11937/12890 |