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dc.contributor.authorBalan, E.
dc.contributor.authorRefson, K.
dc.contributor.authorBlanchard, M.
dc.contributor.authorDelattre, S.
dc.contributor.authorLazzeri, M.
dc.contributor.authorIngrin, J.
dc.contributor.authorMauri, F.
dc.contributor.authorWright, Kathleen
dc.contributor.authorWinkler, B.
dc.date.accessioned2017-01-30T11:33:26Z
dc.date.available2017-01-30T11:33:26Z
dc.date.created2008-11-12T23:36:27Z
dc.date.issued2008
dc.identifier.citationBalan, Etienne and Refson, Keith and Blanchard, Marc and Delattre, Simon and Lazzeri, Michele and Ingrin, Jannick and Mauri, Francesco and Wright, Kate and Winkler, Bjoern. 2008. Theoretical Infrared Absorption Coefficient of OH Groups in Minerals. American Mineralogist. 93 (5-6): 950-953.
dc.identifier.urihttp://hdl.handle.net/20.500.11937/12890
dc.identifier.doi10.2138/am.2008.2889
dc.description.abstract

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.

dc.publisherMineralogical Society of America
dc.titleTheoretical Infrared Absorption Coefficient of OH Groups in Minerals
dc.typeJournal Article
dcterms.source.volume93
dcterms.source.startPage950
dcterms.source.endPage953
dcterms.source.titleAmerican Mineralogist
curtin.departmentNanochemistry Research Institute (Research Institute)
curtin.identifierEPR-2908
curtin.accessStatusFulltext not available
curtin.facultyNanochemistry Research Centre


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