Disentangling Structural Information From Core-level Excitation Spectra

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.

arXiv comment10 Pages, 8 Figures

References in corpus (10)

• Canonical sampling through velocity-rescaling
• Separable Dual Space Gaussian Pseudo-potentials
• Perspective: How good is DFT for water?
• Nuclear quantum effects in water
• Bethe-Salpeter Equation Calculations of Core Excitation Spectra
• Efficient implementation of core-excitation Bethe Salpeter equation calculations
• Ab initio molecular dynamics with nuclear quantum effects at classical cost: ring polymer contraction for density functional theory
• X-ray absorption signatures of the molecular environment in water and ice
• Many-pole model of inelastic losses in x-ray absorption spectra
• Theoretical optical and x-ray spectra of liquid and solid H_2O

Cited by in corpus (6)

• Physically inspired deep learning of molecular excitations and photoemission spectra
• Towards Structural Reconstruction from X-Ray Spectra
• Emulator-based Decomposition for Structural Sensitivity of Core-level Spectra
• Machine learning in interpretation of electronic core-level spectra
• Information Bottleneck in Peptide Conformation Determination by X-ray Absorption Spectroscopy
• Structural Descriptors and Information Extraction from X-ray Emission Spectra: Aqueous Sulfuric Acid