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Liquid Water Structure from X-ray Absorption and Emission, NMR Shielding and X-ray Diffraction
Stockholm University, Faculty of Science, Department of Physics.
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(English)In: Science in China Series G: Physics Mechanics and Astronomy, ISSN 1672-1799, E-ISSN 1862-2844Article in journal (Refereed) Submitted
Abstract [en]

Here we investigate to what extent X-ray absorption (XAS) and emission (XES) spectroscopy, the oxygen-oxygen radial distribution function and σ( 1H) and σ( 17O) NMR shielding can be represented by a common set of model structures of liquid water. This is done by using a Monte Carlo-based fitting technique which fits the spectra based on a library of ~1400 pre-computed spectra and assigns weights to contributions from different model structures. These are then used to re-weight the contributions from the structures in the library to reveal classes of structures that are over- or under-represented in the library. The goal is to include different experimental data sets which are sensitive to different aspects of liquid water structure and thus narrow down which types of structures must exist in the real liquid.

Keywords [en]
water, x-ray absorption, x-ray emission, Nuclear Magnetic Resonance, Reverse Monte-Carlo
National Category
Chemical Sciences Physical Sciences
Research subject
Physics
Identifiers
URN: urn:nbn:se:su:diva-167425OAI: oai:DiVA.org:su-167425DiVA, id: diva2:1300625
Available from: 2019-03-29 Created: 2019-03-29 Last updated: 2019-04-12Bibliographically approved

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Zhovtobriukh, IuriiPettersson, Lars
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