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Liquid Water Structure from X-ray Absorption and Emission, NMR Shielding and X-ray Diffraction
Stockholms universitet, Naturvetenskapliga fakulteten, Fysikum.
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(Engelska)Ingår i: Science in China Series G: Physics Mechanics and Astronomy, ISSN 1672-1799, E-ISSN 1862-2844Artikel i tidskrift (Refereegranskat) 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.

Nyckelord [en]
water, x-ray absorption, x-ray emission, Nuclear Magnetic Resonance, Reverse Monte-Carlo
Nationell ämneskategori
Kemi Fysik
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fysik
Identifikatorer
URN: urn:nbn:se:su:diva-167425OAI: oai:DiVA.org:su-167425DiVA, id: diva2:1300625
Tillgänglig från: 2019-03-29 Skapad: 2019-03-29 Senast uppdaterad: 2019-04-12Bibliografiskt granskad

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Zhovtobriukh, IuriiPettersson, Lars
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Fysikum
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Science in China Series G: Physics Mechanics and Astronomy
KemiFysik

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