Home Physical Sciences Theoretical infrared absorption coefficient of OH groups in minerals
Article
Licensed
Unlicensed Requires Authentication

Theoretical infrared absorption coefficient of OH groups in minerals

  • Etienne Balan EMAIL logo , Keith Refson , Marc Blanchard , Simon Delattre , Michele Lazzeri , Jannick Ingrin , Francesco Mauri , Kate Wright and Bjoern Winkler
Published/Copyright: April 1, 2015
Become an author with De Gruyter Brill
Author Information
American Mineralogist
From the journal American Mineralogist Volume 93 Issue 5-6

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
Received: 2007-12-7
Accepted: 2008-2-1
Published Online: 2015-4-1
Published in Print: 2008-5-1

© 2015 by Walter de Gruyter Berlin/Boston

Articles in the same Issue

  1. The crystal structure of vurroite, Pb20Sn2(Bi,As)22S54Cl6: OD-character, polytypism, twinning, and modular description
  2. Mineralogy of the Paso Robles soils on Mars
  3. Dingdaohengite-(Ce) from the Bayan Obo REE-Nb-Fe Mine, China: Both a true polymorph of perrierite-(Ce) and a titanic analog at the C1 site of chevkinite subgroup
  4. Thermal equation of state of CaGeO3 perovskite
  5. Quantitative absorbance spectroscopy with unpolarized light: Part I. Physical and mathematical development
  6. Quantitative absorbance spectroscopy with unpolarized light: Part II. Experimental evaluation and development of a protocol for quantitative analysis of mineral IR spectra
  7. Oxide-melt solution calorimetry of selenides: Enthalpy of formation of zinc, cadmium, and lead selenide
  8. Precise dating of biotite in distal volcanic ash: Isolating subtle alteration using 40Ar/39Ar laser incremental heating and electron microprobe techniques
  9. Rationale for the existence of four- and eight-reversals in antigorite
  10. Structural relaxation around substitutional Cr3+ in pyrope garnet
  11. Metasomatic thorite and uraninite inclusions in xenotime and monazite from granitic pegmatites, Hidra anorthosite massif, southwestern Norway: Mechanics and fluid chemistry
  12. Interlayer potassium and its neighboring atoms in micas: Crystal-chemical modeling and XANES spectroscopy
  13. Effect of chemical environment on the hydrogen-related defect chemistry in wadsleyite
  14. Fracture toughness, hardness, and elastic modulus of kyanite investigated by a depth-sensing indentation technique
  15. Crystal chemistry of the natrojarosite-jarosite and natrojarosite-hydronium jarosite solid-solution series: A synthetic study with full Fe site occupancy
  16. A new experimental thin film approach to study mobility and partitioning of elements in grain boundaries: Fe-Mg exchange between olivines mediated by transport through an inert grain boundary
  17. Titanium as a cathodoluminescence activator in alkali feldspars
  18. Biogenic vs. abiogenic magnetite nanoparticles: A XMCD study
  19. Solubility of andradite, Ca3Fe2Si3O12, in a 10 mol% NaCl solution at 800 °C and 10 kbar: Implications for the metasomatic origin of grandite garnet in calc-silicate granulites
  20. A 3D reconstruction of plagioclase crystals in a synthetic basalt
  21. Rudashevskyite, the Fe-dominant analogue of sphalerite, a new mineral: Description and crystal structure
  22. Birchite, a new mineral from Broken Hill, New South Wales, Australia: Description and structure refinement
  23. Crystal structure of synthetic Al4B2O9: A member of the mullite family closely related to boralsilite
  24. Interaction of gypsum with As(V)-bearing aqueous solutions: Surface precipitation of guerinite, sainfeldite, and Ca2NaH(AsO4)2·6H2O, a synthetic arsenate
  25. Jahnsite-(NaFeMg), a new mineral from the Tip Top mine, Custer County, South Dakota: Description and crystal structure
  26. Evidence for anomalously large degree of polymerization in Mg2SiO4 glass and melt
  27. Theoretical infrared absorption coefficient of OH groups in minerals
https://doi.org/10.2138/am.2008.2889
Keywords for this article
Infrared; spectroscopy; DFT; hydroxyl

Articles in the same Issue

  1. The crystal structure of vurroite, Pb20Sn2(Bi,As)22S54Cl6: OD-character, polytypism, twinning, and modular description
  2. Mineralogy of the Paso Robles soils on Mars
  3. Dingdaohengite-(Ce) from the Bayan Obo REE-Nb-Fe Mine, China: Both a true polymorph of perrierite-(Ce) and a titanic analog at the C1 site of chevkinite subgroup
  4. Thermal equation of state of CaGeO3 perovskite
  5. Quantitative absorbance spectroscopy with unpolarized light: Part I. Physical and mathematical development
  6. Quantitative absorbance spectroscopy with unpolarized light: Part II. Experimental evaluation and development of a protocol for quantitative analysis of mineral IR spectra
  7. Oxide-melt solution calorimetry of selenides: Enthalpy of formation of zinc, cadmium, and lead selenide
  8. Precise dating of biotite in distal volcanic ash: Isolating subtle alteration using 40Ar/39Ar laser incremental heating and electron microprobe techniques
  9. Rationale for the existence of four- and eight-reversals in antigorite
  10. Structural relaxation around substitutional Cr3+ in pyrope garnet
  11. Metasomatic thorite and uraninite inclusions in xenotime and monazite from granitic pegmatites, Hidra anorthosite massif, southwestern Norway: Mechanics and fluid chemistry
  12. Interlayer potassium and its neighboring atoms in micas: Crystal-chemical modeling and XANES spectroscopy
  13. Effect of chemical environment on the hydrogen-related defect chemistry in wadsleyite
  14. Fracture toughness, hardness, and elastic modulus of kyanite investigated by a depth-sensing indentation technique
  15. Crystal chemistry of the natrojarosite-jarosite and natrojarosite-hydronium jarosite solid-solution series: A synthetic study with full Fe site occupancy
  16. A new experimental thin film approach to study mobility and partitioning of elements in grain boundaries: Fe-Mg exchange between olivines mediated by transport through an inert grain boundary
  17. Titanium as a cathodoluminescence activator in alkali feldspars
  18. Biogenic vs. abiogenic magnetite nanoparticles: A XMCD study
  19. Solubility of andradite, Ca3Fe2Si3O12, in a 10 mol% NaCl solution at 800 °C and 10 kbar: Implications for the metasomatic origin of grandite garnet in calc-silicate granulites
  20. A 3D reconstruction of plagioclase crystals in a synthetic basalt
  21. Rudashevskyite, the Fe-dominant analogue of sphalerite, a new mineral: Description and crystal structure
  22. Birchite, a new mineral from Broken Hill, New South Wales, Australia: Description and structure refinement
  23. Crystal structure of synthetic Al4B2O9: A member of the mullite family closely related to boralsilite
  24. Interaction of gypsum with As(V)-bearing aqueous solutions: Surface precipitation of guerinite, sainfeldite, and Ca2NaH(AsO4)2·6H2O, a synthetic arsenate
  25. Jahnsite-(NaFeMg), a new mineral from the Tip Top mine, Custer County, South Dakota: Description and crystal structure
  26. Evidence for anomalously large degree of polymerization in Mg2SiO4 glass and melt
  27. Theoretical infrared absorption coefficient of OH groups in minerals
Sign up now to receive a 20% welcome discount
Institutional Access
How does access work?
Have an idea on how to improve our website?
Please write us.
© 2026 De Gruyter Brill
Downloaded on 11.2.2026 from https://www.degruyterbrill.com/document/doi/10.2138/am.2008.2889/html
Scroll to top button