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

作者：Courmier D; Shaw D M; Patchkovskii S; Tse J S^*

来源：Journal of Electron Spectroscopy and Related Phenomena, 2010, 177(2-3): 158-167.

DOI：10.1016/j.elspec.2008.12.007

• X-ray absorption spectra
• Density functional theory
• Crystalline ice

The 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.

• 出版日期2010-3