Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology 1448
Hydrogen in nominally anhydrous silicate minerals
Quantification methods, incorporation mechanisms and geological applications
FRANZ A. WEIS
ACTA UNIVERSITATIS UPSALIENSIS ISSN 1651-6214 ISBN 978-91-554-9740-8 UPPSALA urn:nbn:se:uu:diva-306212 2016 Dissertation presented at Uppsala University to be publicly examined in Lilla Hörsalen, Naturhistoriska Riksmuseet, Frescativägen 40, 11418 Stockholm, Wednesday, 14 December 2016 at 10:00 for the degree of Doctor of Philosophy. The examination will be conducted in English. Faculty examiner: Prof. Jannick Ingrin (Université Lille 1, Unité Matériaux et Transformations, France).
Abstract Weis, F. A. 2016. Hydrogen in nominally anhydrous silicate minerals. Quantification methods, incorporation mechanisms and geological applications. Digital Comprehensive Summaries of Uppsala Dissertations from the Faculty of Science and Technology 1448. 64 pp. Uppsala: Acta Universitatis Upsaliensis. ISBN 978-91-554-9740-8.
The aim of this thesis is to increase our knowledge and understanding of trace water concentrations in nominally anhydrous minerals (NAMs). Special focus is put on the de- and rehydration mechanisms of clinopyroxene crystals in volcanic systems, how these minerals can be used to investigate the volatile content of mantle rocks and melts on both Earth and other planetary bodies (e.g., Mars). Various analytical techniques for water concentration analysis were evaluated. The first part of the thesis focusses on rehydration experiments in hydrogen gas at 1 atm and under hydrothermal pressures from 0.5 to 3 kbar on volcanic clinopyroxene crystals in order to test hydrogen incorporation and loss from crystals and how their initial water content at crystallization prior to dehydration may be restored. The results show that extensive dehydration may occur during magma ascent and degassing but may be hindered by fast ascent rates with limited volatile loss. De- and rehydration processes are governed by the redox-reaction - 2+ 2- 3+ OH + Fe ↔ O + Fe + ½ H2. Performing rehydration experiments at different pressures can restore the water contents of clinopyroxene at various levels in the volcanic systems. Subsequently water contents of magmas and mantle sources can be deduced based on crystal/ melt partition coefficients. This thesis provides examples from the Canary Islands, Merapi volcano in Indonesia and the famous Nakhla meteorite. Using NAMs as a proxy for magmatic and mantle water contents may provide a very good method especially for planetary science where sample material is limited. The thesis’ second part focusses on analytical methods to measure the concentration of water in NAMs. Specifically the application of Raman spectroscopy and proton-proton scattering are tested. The hydrated mineral zoisite is thoroughly analyzed in order to be used as an external standard material. Polarized single crystal spectra helped to determine the orientation of the OH-dipole in zoisite. Further, Transmission Raman spectroscopy and a new method for the preparation of very thin samples for proton-proton scattering were developed and tested. The results provide new possibilities for the concentration analysis of water in NAMs such as three dimensional distribution and high spatial resolution.
Keywords: NAMs, clinopyroxene, hydrogen, hydrothermal pressure, magmatic water content, zoisite, OH-dipole, Raman spectroscopy, FTIR, luminescence, proton-proton scattering
Franz A. Weis, Department of Earth Sciences, Mineralogy Petrology and Tectonics, Villav. 16, Uppsala University, SE-75236 Uppsala, Sweden.
© Franz A. Weis 2016
ISSN 1651-6214 ISBN 978-91-554-9740-8 urn:nbn:se:uu:diva-306212 (http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-306212)
This thesis is dedicated to my mother Gabriele Maria Elisabeth Weis who passed away in August 2015.
Et si omnes, ego non! Semper fidelis!
List of Papers
This thesis is based on the following papers, which are referred to in the text by their Roman numerals.
I Weis, F.A., Skogby, H., Troll, V.R., Deegan, F.M. and Dahren, B. (2015) Magmatic water contents determined through clinopyroxene: Examples from the Western Canary Islands, Spain, Geochemistry Geophysics Geosystems, 16(7): 2127–2146. II Weis, F.A., Lazor, P., Skogby, H., Stalder, R. and Eriksson, L. (2016) Polarized IR and Raman spectra of zoisite: insights into OH- dipole orientation and the luminescence, European Journal of Min- eralogy, 28(3): 537-543. III Weis, F.A., Stalder, R. and Skogby, H. (2016) Experimental hydra- tion of natural volcanic clinopyroxene phenocrysts under hydro- thermal pressures (0.5–3 kbar), American Mineralogist, 101(10): 2233-2247. (The article was selected as ‘Notable Paper’ in the issue) IV Weis, F.A., Bellucci, J.J. Skogby, H., Stalder, R., Nemchin A.A. and Whitehouse M.J. (2016) Water content in the Martian mantle from the perspective of Nakhla, Manuscript. V Weis, F.A., Lazor, P., Skogby, H., Reichart, P. (2016) Hydrogen analysis in nominally anhydrous minerals by transmission Raman spectroscopy, Manuscript. VI Weis, F.A., Ros, L., Reichart, P., Skogby, H., De La Rosa, N., Kris- tiansson, P., Dollinger, G. (2016) Hydrogen concentration analysis in clinopyroxene using proton-proton scattering, Manuscript.
Reprints were made with permission from the respective publishers.
Personal Contributions
My individual contributions to each paper are listed below:
Paper I: My contribution to this paper was approximately 70 % of the total effort. I prepared all the samples and performed all the FTIR and EPMA measurements. I further performed all the rehydration experiments. Geo- chemical modelling was done with the assistance of Dahren. I led figure and manuscript preparation in collaboration with Skogby and Troll.
Paper II: My contribution to this paper was about 60 % of the total effort. I prepared the samples and performed the FTIR and Raman measurements with the assistance of Skogby, Lazor and Stalder. I wrote the manuscript and designed figures in cooperation with all the coauthors.
Paper III: My contribution to this paper was about 65 % of the total effort. I prepared all the samples and did most of the hydrothermal experiments with the assistance of Stalder. I further performed most of the FTIR measure- ments and the complete EPMA analysis. I led the manuscript and figure preparation in collaboration with Skogby and Stalder.
Paper IV: My contribution to this paper was about 60 % of the total effort. The rehydration experiments and FTIR analyses were conducted by me and Stalder. I carried out the EPMA analysis. I together with Bellucci led the manuscript and figure preparation in collaboration with Nemchin, Whitehouse and Skogby.
Paper V: My contribution to this manuscript was about 70 % of the total effort. I prepared all the crystals and conducted all FTIR and almost all Ra- man analyses. Most of the writing and figure editing was done by me in co- operation with all the other coauthors.
Paper VI: My contribution to this manuscript was about 60 % of the total effort. I performed all FTIR analyses and prepared all samples for the pro- ton-proton scattering analysis. I wrote most of the manuscript and designed most of the figures in cooperation with the other coauthors.
Contents
1. Introduction ...... 9 2. Methodology ...... 11 2.1 Whole rock major elements analysis ...... 11 2.2 Electron-probe micro analysis of major element oxides ...... 11 2.3 Thermobarometric modelling ...... 12 2.4 Single crystal XRD ...... 12 2.5 Crystal preparation for FTIR, Raman spectroscopy and Proton- proton scattering ...... 13 2.6 FTIR - Fourier Transform Infrared Spectroscopy ...... 14 2.6.1 Absorption and measuring process ...... 16 2.6.2 Advantages and disadvantages of the FTIR-method ...... 21 2.7 Raman Spectroscopy ...... 22 2.7.1 The Raman Effect ...... 22 2.7.2 Selection rules for Raman active modes ...... 23 2.7.3 Strengths and weaknesses of Raman Spectroscopy ...... 26 2.8 Proton-Proton Scattering ...... 27 2.8.1 Background on proton-proton scattering ...... 28 2.8.2 Advantages and disadvantages of the proton-proton scattering . 32 2.9 Mössbauer spectroscopy...... 33 3. Summary of papers ...... 39 3.1 Paper I ...... 39 3.2 Paper II ...... 40 3.3 Paper III ...... 41 3.4 Paper IV...... 42 3.5 Paper V ...... 43 3.6 Paper VI...... 44 4. Conclusions ...... 46 5. Summary in Swedish ...... 48 6. Summary in German ...... 51 7. Acknowledgements ...... 54 8. References ...... 56
Abbreviations
Cpx Clinopyroxene EPMA Electron probe micro analysis FTIR Fourier transformed infrared spectroscopy NAM Nominally anhydrous mineral Ol Olivine OIB Ocean island basalt P-T Pressure - Temperature SIMS Secondary ion mass spectrometry SNC Shergottite Nakhlite Chassignite STIM Scanning transmission ion microscopy XRD X-ray diffraction
Introduction
Hydrogen, just like in material science, plays an important role in geoscienc- es due to its influence on physical and chemical properties of minerals, melts and rocks. The element often occurs together with oxygen anions in the form of hydroxyl ions that are more or less chemically equivalent to water (Sundvall & Stalder 2011). Hydroxyl ions are incorporated in hydrous min- erals such as amphiboles or sheet silicates. However, during growth from a hydrous magma also nominally anhydrous minerals (NAMs), such as clino- pyroxene (cpx) or olivine (ol), incorporate hydrogen in association with structural defects such as cation vacancies (e.g., Mg2+ vs. 2H+) and charge deficiencies (e.g., Si4+ vs. Al3+ + H+) where it is bonded to oxygen and, re- garded as an oxide component, can be expressed as water concentration (Bell & Rossman 1992, Ingrin & Skogby 2000, Sundvall & Stalder 2011). The water concentration in NAMs is, compared to hydrous minerals, very low and usually does not exceed a few hundred wt. ppm (see review by Peslier 2010). Yet these small amounts are significant and quantification of the water content provides useful information. By studying NAMs, which are also commonly the silicate minerals making up the Earth’s mantle (e.g., pyroxene, olivine) geologists gain knowledge about the amount of water that is stored within Earth’s interior. The Earth’s mantle as a reservoir for water most likely played a major role in the genesis of the hydrosphere and atmosphere as it is suggested that they formed from degassing of volatiles such as water from the young Earth’s interior (Rubey 1951). New studies led to the assumption that at present the upper mantle holds only a little less than the amount of water currently present in the hy- drosphere (Hirschmann et al. 2005, Marty and Yokochi 2006, Pearson et al. 2014, Nestola and Smyth 2016). The interaction between the two systems, the hydrosphere and the mantle, is given as water is being stored in sedi- ments and transported to the mantle at subduction zones and is later released again by volcanic eruptions (Lu and Keppler 1997). This introduces an important point, since volatiles such as water are being held responsible for partial melting and magma generation due to the influ- ence on physical properties like the melting temperature of minerals (Hirth and Kohlstedt 1996). Further the newly formed magma is greatly influenced by its water content, since a higher water content in a silicate melt will de- crease its viscosity and density (e.g., Hess and Dingwell 1996, Ochs and Lange 1999). However, volcanoes bearing lavas enriched in water will often show a more explosive eruption behavior. During ascent and eruption mag-
9 mas lose their volatile contents and information about the initial magmatic water content may be difficult to retrieve. Thus measuring the water content in NAMs from erupted volcanic rocks will give an insight into the water content present in the magma chamber and the mantle. Such information, in turn, would aid to predict possible eruption behavior. However, the stability of hydrogen in NAMs under eruptive processes cannot be taken for granted. Hydrogen diffusion kinetics in pyroxenes in particular have been well stud- ied regarding hydration, dehydration, self-diffusion and dependence on iron content (Hercule and Ingrin 1999, Ingrin and Skogby 2000, Woods et al. 2000, Ingrin and Blanchard 2006, Sundvall et al. 2009, Sundvall and Skogby 2011). Results from these studies demonstrate that hydrogen diffusion is strongly dependent on the Fe-content and subsequent equilibration for clino- pyroxenes with XFe/(Fe+Mg) > 0.07 occurs within days to minutes at tempera- tures from 600 to 1000 °C, with kinetics similar to those of hydrogen self- diffusion (H-D exchange; see reviews by Ingrin and Blanchard 2006 and Farver 2010). Hydrogen diffusion in or out of pyroxene crystals follows the reversible redox reaction
– 2+ 2– 3+ (R1) OH + Fe ↔ O + Fe + ½ H2 where the exchange of hydrogen ions (protons) is counterbalanced by a flux of electron holes (e.g., Skogby and Rossman 1989, Skogby 1994, Bromiley et al. 2004, Koch-Müller et al. 2007, Sundvall and Skogby 2011). Depending on eruption style and fluid pressure, clinopyroxenes may rapidly lose parts of their hydrous content according to redox-reaction R1. Upon magma de- gassing, for example, clinopyroxenes are expected to dehydrate due to de- creasing fluid pressures and while crystals in fast erupted and quenched py- roclastic materials may not, clinopyroxenes in slower cooling lavas may undergo extensive dehydration (e.g., Woods et al. 2000, Wade et al. 2008). The hydrogen-associated defects in the crystal structure, however, will re- main after dehydration and cooling, because they are governed by cation and vacancy diffusion with kinetics many orders of magnitude slower than reac- tion R1 (e.g., Skogby and Ingrin 2000, Ingrin and Blanchard 2006, Cherniak and Dimanov 2010). Clinoyroxene is therefore expected to “keep a memory” of its initial hydrogen content during original crystallization, a feature that can be exploited as a proxy for parental magmatic water contents by per- forming rehydration experiments. The aim of this study is to provide more insights into the water content of NAMs, with particular focus on de- and rehydration processes and methods for quantification. I will show how the hydrogen associated defects in NAMs can be exploited as a tool for measur- ing magmatic volatile contents in the field of volcanology and petrology. Further this work investigates how various parameters such as pressure and temperature influence the water content in NAMs in a volcanic environment. In addition, I apply and test various analytical methods, each having its own advantages or disadvantages, for the quantification of water in NAMs.
10 2. Methodology
2.1 Whole rock major elements analysis Whole rock compositional data for samples in Paper I was obtained for their precise petrological classification. Samples were first inspected for fresh- ness, and potential weathered edges were cut off with a diamond-blade rock saw. Subsequently, the lava samples were crushed in a jaw crusher and ground to fine powder with an automated agate mortar at the Department of Earth Science at Uppsala University (UU). Whole-rock powders (n=10) were analyzed for major elements at Acme Analytical Labs Ltd in Vancouver, Canada. Major elements were measured by Inductively Coupled Plasma Optical Emission Spectrometry (ICP-OES) on a Spectro Arcos system. Sample preparation included mixing of pow- dered rock material with a LiBO2/Li2B4O7 flux agent before sample fusion in a furnace. Prior to measurement, the sample bead was dissolved by applying dilute nitric acid digestion. Data quality during analysis was monitored using two certified, internal reference materials. Accuracy of the standard meas- urements is < 0.2 % for SiO2, Al2O3, Fe2O3, MgO, CaO, Na2O, K2O, TiO2, P2O5, MnO and Cr2O3. Duplicate analyses have a reproducibility of < 5 % (2 s. d.) for all oxides. The iron content is reported as Fe2O3. Loss on ignition (LOI) was determined by weight difference after heating of the samples to 1000 ºC.
2.2 Electron-probe micro analysis of major element oxides Raw data for Papers I, III and IV, both in the form of compositional data and images obtained by backscatter electron imaging of mineral crystals were obtained using a JEOL JXA-8530F Hyperprobe electron-probe microanalys- er (EPMA) at the Department of Earth Sciences at Uppsala University, Swe- den. The principle of EPMA analysis is based on the bombardment of a solid sample with an electron beam and the subsequent analysis of the X-ray spec- tra emitted by sample. In this way major elemental data are obtained, which can subsequently be recalculated as oxide weight percent (Reed 1995). In the case of anhydrous silicate minerals, the obtained totals of mineral composi- tional analyses should always be 100 ±1 wt. %. For EPMA analysis sample
11 preparation is a crucial step. The analysed crystals were prepared as pristine minerals after they had been handpicked under a binocular microscope. The crystals were mounted in epoxy resin in the individual wells of one-inch sample holders and polished. Several spots were analyzed on each crystal sample using a beam current of 10 nA with an acceleration voltage of 15 kV with 10 seconds on peak and 5 seconds on lower and upper background. For each crystal an average composition was calculated from all analyzed spots. The beam diameter was set to 1 μm for mineral analysis. A detailed descrip- tion of the EPMA analysis and the analytical uncertainties and the standards used, is presented in Barker et al. (2015).
2.3 Thermobarometric modelling Whole rock data, clinopyroxene compositional data and the derived magmat- ic water contents from clinopyroxenes were used to calculate crystallization pressures and temperatures for the investigated clinopyroxene crystals in Paper I. For this purpose thermobarometers that are based on the jadeite- diopside/hedenbergite exchange equilibria between clinopyroxene and coex- isting melt (Putirka et al. 1996, 2003, Putirka 2008) were applied. Specifical- ly, the equations 30 and 33 in Putirka (2008), which have been shown to be robust under disequilibrium conditions (Mollo et al. 2010) and have proven reliable in reconstruction of P-T conditions for magmas of a wide composi- tional range (e.g., Putirka and Condit 2003, Schwarz et al. 2004, Klügel et al. 2005, Galipp et al. 2006, Longpré et al. 2008, Barker et al. 2009, Dahrén et al. 2012) were used in Paper I. A two-stage equilibrium testing filters the data so that only mineral-melt pairs in equilibrium are taken for the subse- cpx-liq quent thermobarometric calculations. First the KD(Fe-Mg) values be- tween clinopyroxene and various melts are tested. Crystals in equilibrium cpx-liq with their melt are required to satisfy KD(Fe-Mg) = 0.28 ±0.08 (see Putirka, 2008). Then the observed versus predicted diopside and heden- bergite components are compared. Once the crystallization pressure has been determined and a bedrock density is defined, estimates of the depths of po- tential magma storage regions underneath a particular volcano can be made.
2.4 Single crystal XRD Single crystal x-ray diffraction data for paper II were recorded with an Ox- ford Diffraction Xcalibur-III diffractometer at the Department of Materials and Environmental Chemistry at Stockholm Univeristy. X-ray MoKα- radiation (λ = 0.71073 Å) came from a sealed tube source and the entire reciprocal space to d = 0.8 Å, was collected. The orientation matrix was determined from the diffraction data which enabled the indices of the differ- ent surfaces to be assigned.
12 The following information can be found in Massa (2004). Single crystal x- ray diffraction is based on the property of minerals to act as a kind of three- dimensional diffraction grating for x-ray wavelengths which are similar to the spacing between crystal lattice planes. Monochromatic X-rays directed onto a single crystal are diffracted by the crystal’s lattice planes and produce constructive interference if Bragg’s law nλ = 2d sinθ is fulfilled. In the Bragg equation n is an integer, d is the distance between the lattice planes, θ is the incident and reflectance angle and λ is the wavelength of the X-ray. By changing the incident angle of the X-rays, the crystal orientation and the position of the detector a full spectrum of the diffracted rays can be obtained thus providing full information of all the lattice planes, i.e. the unit cell in the sample. If the X-rays, the sample and the detector are aligned horizontally, the rays diffracted by all lattice planes which fulfill the Bragg equation will appear as spots on the detector in a specific pattern, which is referred to as a Laue image. However, if several lattice planes, arising from different atoms, diffract the X-rays interference of the rays will be not always be fully con- structive resulting in some of the spots appearing with weaker intensity. With the help of the Laue image and the intensities of the Laue spots the exact orientation of a crystal can thus be determined. Further, the phase dif- ference between the scattered X-rays can be related to the electron density of atoms which in turn provides information on the crystal structure (i.e. posi- tion of individual atoms).
2.5 Crystal preparation for FTIR, Raman spectroscopy and proton-proton scattering Rock samples were crushed to obtain loose clinopyroxene crystals of a size suitable for analysis (≥ 300 μm). These were hand-picked under a binocular microscope and individual clinopyroxene crystals were then mounted in thermoplastic resin for further processing. With the help of crystal morphol- ogy and optical microscopy (extinction angles), the crystals selected for FTIR were oriented along their crystallographic c-axis and their (100) and (010) crystal faces, on which the directions of the main refractive indices (α, β and γ) occur. A detailed procedure of the crystal alignment is described in Stalder and Ludwig (2007). Various particle size-grades of Al2O3-grinding paper were used to thin and polish the oriented crystals to a thickness of a few hundred micrometers. For Raman analysis, both backscattered and transmission, crystals were polished to thicknesses of < 40 μm to make them more transparent and thus reduce the heating effect of the laser. For proton-proton scattering in Lund unoriented clinopyroxene crystals be- tween 1 and 3 mm in diameter were polished to a flat plate of ~200 μm thickness. The polished crystals were embedded in thermoplastic resin and mounted on a glass plate. Subsequently holes with depth between 60 and 100
13 μm were drilled using a New Wave Research micro mill and solid-carbide micro end mills. The applied end mills were model 596 (diameter 200-250 μm) produced by the company Zecha Germany with center cut, two polished cutting edges and flutes. This particular model of end mill is designed to cut a cylindrical shaped well with a flat bottom. Since the shaft diameter of the end mills was 3 mm and thus too big for the drill holder of the micro mill (max. shaft diameter 2 mm) an adapter was built. For drilling the drill speed was set very low and holes were drilled in a stepwise manner by submerging the drill in intervals of 15 to 30 μm. A drop of water was placed onto the crystals for cooling and to remove chipping. After the wells were drilled, the bottom side of the crystals was polished until the remaining thickness of the crystal underneath the wells reached around 10 μm. The crystal thickness was monitored with an optical microscope and the mineral’s interference colors. For clinopyroxene, more precisely diopside, a thickness of ~10 μm corresponds to interference colors between first order grey and yellow, de- pending on the crystal’s orientation. The absolute thickness was finally measured using scanning transmission ion microscopy (STIM). A perfect cylindrical well was not always accomplished due to wobble during the drill- ing process. This error most likely resulted from a small miss-alignment due to the inserted adapter and fact that parts of the crystals broke off on occa- sion.
2.6 Fourier transformed infrared spectroscopy (FTIR) IR measurements for all papers were done using either a Bruker Vertex 70 spectrometer at the Swedish Museum of Natural History or a Bruker Hyperi- on 3000 microscope at the Institute for Mineralogy and Petrography at Inns- bruck University. Polarized FTIR spectra in the range 2000–5000 cm–1 were acquired on oriented crystals along the directions of the main refractive indi- ces (α, β and γ) to obtain the total absorbance: Aα + Aβ + Aγ = Atotal. Aα and Aγ were measured on the (010) crystal face and Aβ on (100). Cracks and inclusions in the crystals were avoided by applying small apertures (100 to 400 μm) for masking during analysis. For each individual spectrum, 128 scans were performed and then averaged.
FTIR spectroscopy is one of the best and most common tools used to analyze the composition and concentration of solids, liquids and gases. Thus it finds its application in many branches of chemistry, environmental science, re- mote sensing and geosciences. FTIR is known for its high sensitivity, the possibility to analyze multiple components simultaneously, its speed and the fact that it is easy to calibrate. FTIR can be used for quantitative as well as qualitative analysis. The information presented in the following paragraphs relies on Griffith and de Haseth (2007) if not stated otherwise.
14 Table 1. An overview of the spectra of light and various spectroscopic methods.
Effect of energy Molecule rotation Molecule vibration Electron excitation
Spectroscopic method Microwave absorption FTIR Raman UV and X-ray spectroscopy
Infrared (IR) Spectrum Radiowaves Microwaves Visible light UV X-rays far middle near 10- 10- Wavelength (m) 10 1 10-1 10-2 10-3 10-6 10-7 10-8 10-9 4 5
Frequency (Hz) 107 109 1011 1013 1015 1017
Wavenumber (cm–1) 10-3 10-1 10 103 105 107
The FTIR method is based on the interaction of electromagnetic radiation and atoms in molecules. The electromagnetic radiation used lies within the infrared spectrum of light (Table 1, wavelength λ = 10-3 to 10-6 m), which can be divided into the near, middle and far IR-spectrum. In spectroscopy it is common to give the energy of the electromagnetic radiation in form of the wavenumber ṽ which is the number of waves per unit of distance (i.e. 1/λ) and normally given in units of cm–1. Different spectra (i.e. radiation of dif- ferent energy) of electromagnetic radiation cause different effects when they interact with molecules, such as electron excitation, molecule rotation and molecule vibration. When infrared radiation is shone through a substance or a mineral sample, it causes excitation in the forms of rotation and vibration of the atoms in the sample that it is interacting with. For this purpose the molecules absorb rotation and vibration energy which they obtain from the incoming IR radiation. Radiation from the far IR spectrum causes overall lattice vibrations in a crystal whereas the middle and near spectra cause characteristic vibrational modes of bonds between atoms within molecules. However, chemical bonds are only IR active if a change in the dipole mo- ment μ occurs during their vibration resulting from the absorption of light. The dipole moment provides information about the charge separation in a molecule and can be expressed as
Eq.1 μ = q × r where q = charge of an atom r = distance expressed in coordinates x, y and z to the center of gravity of a molecule.
The intensity of the IR absorption is proportional to