A computational study on the X-ray absorption spectrum of proton-ordered crystalline ice IX

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DOIResolve DOI: http://doi.org/10.1016/j.elspec.2008.12.007
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TypeArticle
Journal titleJournal of Electron Spectroscopy and Related Phenomena
Volume177
Issue2-3
Pages158167; # of pages: 10
SubjectX-ray absorption spectra; Density functional theory; Crystalline ice
AbstractThe cluster model commonly used in the simulation of X-ray absorption spectra is examined for water in a crystalline environment. The proton-ordered crystalline ice IX was chosen as an example. Effects of the size of the quantum cluster, long-range electrostatic interactions and the quality of the atomic basis sets are examined in detail. It is found that both the size of the quantum cluster and the Madelung potential due to long-range electrostatic interactions in the ordered crystal strongly influence the calculated spectrum while the quality of the basis set only has a very minor effect. For ice IX, it is shown that the features observed in the pre- and near edge region are described reasonably well but the main and post-edge absorption profile is more difficult to reproduce.
Publication date
LanguageEnglish
AffiliationNRC Steacie Institute for Molecular Sciences; National Research Council Canada
Peer reviewedYes
NPARC number17673507
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Record identifierc77c9c6f-064b-4817-9d1d-dfa9836c6f32
Record created2011-04-01
Record modified2016-05-09
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