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GET - Geosciences -Environnement- Toulouse |  |
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GET - Geosciences -Environnement- Toulouse | |
| HAL : hal-00333465, version 1 |
| DOI : 10.2138/am.2008.2889 |
| Fiche détaillée |  Récupérer au format |
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| American mineralogist 93 (2008) 950-953 |
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| Theoretical infrared absorption coefficient of OH groups in minerals |
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| Etienne Balan 1, 2Keith Refson 3 |
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| (2008) |
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| 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. |
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| 1 : | IRD |
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Institut de recherche pour le développement [IRD] – Insitut de recherche et de développement |
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| 2 : | Institut de minéralogie et de physique des milieux condensés (IMPMC) |
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CNRS : UMR7590 – IPG PARIS – Université Pierre et Marie Curie (UPMC) - Paris VI – Université Paris VII - Paris Diderot |
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| 3 : | Rutherford-Appleton Laboratory |
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Rutherford-Appleton Laboratory |
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| 4 : | Laboratoire des Mécanismes et Transfert en Géologie (LMTG) |
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CNRS : UMR5563 – Observatoire Midi-Pyrénées – Université Paul Sabatier [UPS] - Toulouse III – Institut de recherche pour le développement [IRD] : UMR154 |
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| 5 : | Nanochemistry Research Institute, Curtin University of Technology |
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Curtin University of Technology |
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| 6 : | Institut für Geowissenschaften, J.W. Goethe University Frankfurt |
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J.W. Goethe University Frankfurt |
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| Domaine | : | Sciences de l'environnement/Environnement et Société |
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| Infrared – spectroscopy – DFT – hydroxyl |
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| hal-00333465, version 1 | |
| http://hal.archives-ouvertes.fr/hal-00333465 | |
| oai:hal.archives-ouvertes.fr:hal-00333465 | |
| Contributeur : Danielle Thomas | |
| Soumis le : Jeudi 23 Octobre 2008, 12:21:17 | |
| Dernière modification le : Jeudi 23 Octobre 2008, 12:21:17 | |
