Uranium O4,5 Edge X-Ray Absorption Spectra from Quantum Simulations

A dataset from figshare containing simulated and validated X-ray absorption spectra (XAS) for uranium compounds. The data, authored by Omolola Eniodunmo and last updated in April 2026, compares U(IV) and U(VI) oxidation states in complexes like UO2Cl2 and UCl6^2–, quantifying spectral signatures for chemical environment analysis.

Use Cases

• Validating time-dependent density functional theory (TD-DFT) models based on experimental XAS data.
• Distinguishing uranium oxidation states (U(IV) vs. U(VI)) based on pre-edge and main-edge spectral features.
• Analyzing the impact of chemical environment and ligands on spectral shifts based on orbital mixing data.
• Providing reference spectra for identifying coordination environments in uranium compounds.

Strengths

• Data is validated against experimental measurements, demonstrating good agreement between theory and experiment.
• Spectral differences between U(IV) and U(VI) oxidation states are quantified, providing system-specific signatures.
• The dataset is openly available under a CC-BY-NC-4.0 license, facilitating academic reuse.

Limitations

• Row count is unknown, which may limit suitability assessment.
• Column-level documentation is absent; field semantics must be inferred after download.
• The dataset is small (176.7 KB), indicating limited scope.

Provenance

Source

figshare

Collection Method

Simulated using time-dependent density functional theory (TD-DFT) with spin-orbit coupling and validated against experimental measurements.

Time Range

The temporal coverage of the underlying experimental data is not specified.

Freshness

Last updated 2026-04-11 13:31:37; freshness should be verified.

Geography

The geographic origin of the data or experiments is not specified.