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American Mineralogist; May 2008; v. 93; no. 5-6; p. 950-953; DOI: 10.2138/am.2008.2889
© 2008 Mineralogical Society of America
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Letter

Theoretical infrared absorption coefficient of OH groups in minerals

Etienne Balan1,2,*, Keith Refson3, Marc Blanchard1,2, Simon Delattre2, Michele Lazzeri2, Jannick Ingrin4, Francesco Mauri2, Kate Wright5 and Bjoern Winkler6

1 IRD, 209 rue La Fayette, 75480 Paris Cedex 10, France
2 IMPMC, UMR CNRS 7590, University Paris VI, IPGP, 4 Place Jussieu, 75252 Paris Cedex 05, France
3 Rutherford-Appleton Laboratory Building R3, Chilton, Didcot, Oxfordshire OX11 0QX, U.K.
4 LMTG, Université de Toulouse, CNRS, IRD, OMP, 14 Avenue E. Belin 31400 Toulouse, France
5 Nanochemistry Research Institute, Curtin University of Technology, P.O. Box U1987, Perth 6845, Australia
6 Institut für Geowissenschaften, J.W. Goethe University Frankfurt, Alt. 1, D 60438 Frankfurt/Main, Germany

Correspondence: * E-mail: etienne.balan{at}impmc.jussieu.fr

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.

Key Words: Infrared • spectroscopy • DFT • hydroxyl






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