University of Illinois Urbana-Champaign

ACTINIDE M-EDGE X-RAY SPECTROSCOPY USING SPINOR-BASED COUPLED-CLUSTER TECHNIQUES

Cheng, Lan

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7196.pdf
WJ08_1.pptx

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https://hdl.handle.net/2142/122665

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Title
ACTINIDE M-EDGE X-RAY SPECTROSCOPY USING SPINOR-BASED COUPLED-CLUSTER TECHNIQUES
Author(s)
Cheng, Lan
Contributor(s)
  • Zhang, Chaoqun
  • Zheng, Xuechen
Issue Date
2023-06-21
Keyword(s)
Theory and Computation
Abstract
We present spinor-based relativistic equation-of-motion coupled-cluster (EOM-CC) calculations for the actinide M-edge x-ray absorption spectra for uranyl, neptunyl, and plutonyl-containing molecules. An efficient implementation of core-valence separation for the spinor-based EOM-CC methods have enabled the calculations of the x-ray absorption spectra with rigorous treatments of relativistic and correlation effects. The benchmark calculations demonstrate the importance of the spin-orbit coupling and solvation effects on the computed spectra. The computed spectra are then compared with high-resolution x-ray absorption spectra extracted from the resonant inelastic x-ray spectroscopy (RIXS) map. The covalency of actinide 5f electrons is discussed.
Publisher
International Symposium on Molecular Spectroscopy
Type of Resource
Text
Genre of Resource
Conference Paper / Presentation
Language
eng
Handle URL
https://hdl.handle.net/2142/122665
DOI
https://doi.org/10.15278/isms.2023.7196

Owning Collections

Abstracts & Presentations - 2023 International Symposium on Molecular Spectroscopy PRIMARY