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American Mineralogist

Journal of Earth and Planetary Materials

Ed. by Baker, Don / Xu, Hongwu / Swainson, Ian


IMPACT FACTOR 2017: 2.645

CiteScore 2017: 2.31

SCImago Journal Rank (SJR) 2017: 1.440
Source Normalized Impact per Paper (SNIP) 2017: 1.059

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1945-3027
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Volume 93, Issue 5-6

Issues

Theoretical infrared absorption coefficient of OH groups in minerals

Etienne Balan
  • IRD, 209 rue La Fayette, 75480 Paris Cedex 10, France
  • IMPMC, UMR CNRS 7590, University Paris VI, IPGP, 4 Place Jussieu, 75252 Paris Cedex 05, France
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/ Keith Refson / Marc Blanchard
  • IRD, 209 rue La Fayette, 75480 Paris Cedex 10, France
  • IMPMC, UMR CNRS 7590, University Paris VI, IPGP, 4 Place Jussieu, 75252 Paris Cedex 05, France
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/ Simon Delattre
  • IMPMC, UMR CNRS 7590, University Paris VI, IPGP, 4 Place Jussieu, 75252 Paris Cedex 05, France
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/ Michele Lazzeri
  • IMPMC, UMR CNRS 7590, University Paris VI, IPGP, 4 Place Jussieu, 75252 Paris Cedex 05, France
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/ Jannick Ingrin / Francesco Mauri
  • IMPMC, UMR CNRS 7590, University Paris VI, IPGP, 4 Place Jussieu, 75252 Paris Cedex 05, France
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/ Kate Wright
  • Nanochemistry Research Institute, Curtin University of Technology, P.O. Box U1987, Perth 6845, Australia
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/ Bjoern Winkler
  • Institut für Geowissenschaften, J.W. Goethe University Frankfurt, Alt. 1, D 60438 Frankfurt/Main, Germany
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Published Online: 2015-04-01 | DOI: https://doi.org/10.2138/am.2008.2889

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.

Keywords: Infrared; spectroscopy; DFT; hydroxyl

About the article

Received: 2007-12-07

Accepted: 2008-02-01

Published Online: 2015-04-01

Published in Print: 2008-05-01


Citation Information: American Mineralogist, Volume 93, Issue 5-6, Pages 950–953, ISSN (Online) 1945-3027, ISSN (Print) 0003-004X, DOI: https://doi.org/10.2138/am.2008.2889.

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© 2015 by Walter de Gruyter Berlin/Boston.Get Permission

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