Disentangling structural information from core-level excitation spectra
- 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.
| Author details: | Johannes Niskanen, Christoph J. Sahle, Keith Gilmore, Frank Uhlig, Jens SmiatekORCiD, Alexander FöhlischORCiDGND |
|---|---|
| DOI: | https://doi.org/10.1103/PhysRevE.96.013319 |
| ISSN: | 2470-0045 |
| ISSN: | 2470-0053 |
| Pubmed ID: | https://pubmed.ncbi.nlm.nih.gov/29347119 |
| Title of parent work (English): | Physical review : E, Statistical, nonlinear and soft matter physics |
| Publisher: | American Physical Society |
| Place of publishing: | College Park |
| Publication type: | Article |
| Language: | English |
| Year of first publication: | 2017 |
| Publication year: | 2017 |
| Release date: | 2020/04/20 |
| Volume: | 96 |
| Number of pages: | 8 |
| Organizational units: | Mathematisch-Naturwissenschaftliche Fakultät / Institut für Physik und Astronomie |
| Peer review: | Referiert |
