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Disentangling structural information from core-level excitation spectra
Johannes Niskanen1, Christoph J Sahle2, Keith Gilmore2
1Helmholtz Zentrum Berlin für Materialien und Energie, Institute For Methods And Instrumentation For Synchrotron Radiation Research, Albert-Einstein-Strasse 15, D-12489 Berlin, Germany.
Abstract:
Core-level spectra of liquids can be difficult to interpret due to the presence of a range of local environments. We present computational methods for investigating core-level spectra based on the idea that both local structural parameters and the x-ray spectra behave as functions of the local atomic configuration around the absorbing site. We identify correlations between structural parameters and spectral intensities in defined regions of interest, using the oxygen K-edge excitation spectrum of liquid water as a test case. Our results show that this kind of analysis can find the main structure-spectral relationships of ice, liquid water, and supercritical water.
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