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X-ray absorption spectrum simulations of hexagonal ice
Stockholm Univ, FYSIKUM, AlbaNova Univ Ctr, SE-10691 Stockholm, Sweden..
KTH, School of Engineering Sciences in Chemistry, Biotechnology and Health (CBH), Theoretical Chemistry and Biology.ORCID iD: 0000-0002-1191-4954
Stockholm Univ, FYSIKUM, AlbaNova Univ Ctr, SE-10691 Stockholm, Sweden..
2019 (English)In: Journal of Chemical Physics, ISSN 0021-9606, E-ISSN 1089-7690, Vol. 150, no 3, article id 034501Article in journal (Refereed) Published
Abstract [en]

We calibrate basis sets and performance of two theoretical approaches to compute X-ray absorption spectra (XAS) of condensed water by comparison to experiments on hexagonal ice Ih. We apply both the transition-potential half-core-hole approach and the complex polarization propagator using four different models of the crystal with increasing oxygen and proton disorder but find poor agreement with experiments. We note that there are large variations in experimental spectra depending on detection mode and how the ice samples were prepared, which leads us to critically investigate what structures were actually prepared and measured in each case. This is done by using a Monte Carlo-based fitting technique which fits the spectra based on a library of precomputed spectra and assigns weights to contributions from different model structures. These are then used to generate O-O and O-H radial distribution functions and tetrahedrality parameters associated with each of the measured spectra. We find that all spectra are associated with sharp peaks at the oxygen positions in the perfect lattice, but with significant disorder around these positions. We suggest that presently available XAS of hexagonal ice are not fully representative of the perfect crystalline lattice, but contain varying amounts of defects and possible contributions from low-density amorphous ice.

Place, publisher, year, edition, pages
AMER INST PHYSICS , 2019. Vol. 150, no 3, article id 034501
National Category
Theoretical Chemistry
Identifiers
URN: urn:nbn:se:kth:diva-243950DOI: 10.1063/1.5078385ISI: 000456266100016PubMedID: 30660146Scopus ID: 2-s2.0-85060175783OAI: oai:DiVA.org:kth-243950DiVA, id: diva2:1293897
Note

QC 20190305

Available from: 2019-03-05 Created: 2019-03-05 Last updated: 2019-03-05Bibliographically approved

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