TY  - JOUR
A1  - Niskanen, Johannes
A1  - Sahle, Christoph J.
A1  - Gilmore, Keith
A1  - Uhlig, Frank
A1  - Smiatek, Jens
A1  - Föhlisch, Alexander
T1  - Disentangling structural information from core-level excitation spectra
JF  - Physical review : E, Statistical, nonlinear and soft matter physics
N2  - 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.
Y1  - 2017
U6  - https://doi.org/10.1103/PhysRevE.96.013319
SN  - 2470-0045
SN  - 2470-0053
VL  - 96
PB  - American Physical Society
CY  - College Park
ER  -