Potential Energy Curves of Core-Excited States of the U M5 Absorption Edge Manifold of UO2 2+
Robert Polly, Paul Bagus
TL;DR
This paper studies the electronic structure of uranium dioxide using X-ray absorption data and theoretical models to understand bonding and spectroscopy.
Contribution
The study introduces two novel theoretical methods to assess the covalent character of the U–O bond.
Findings
The simulated U M5 XANES spectrum matches the experimental data, validating the theoretical model.
The orbital projections and ⟨z²⟩ values reveal insights into the electronic structure and covalent bonding in UO2²⁺.
The study links X-ray spectroscopy data with chemical bonding characteristics through potential energy curves.
Abstract
The X-ray Absorption Near Edge Structure of the U M5 X-ray absorption edge of UO2 2+ is analyzed using the potential energy curves of an isolated UO2 2+ obtained from rigorous, multiconfigurational all-electron ab initio wave functions for the ground and core-excited configurations. The spectroscopic parameters for the potential energy curves are reported. Two novel theoretical methods have been used as measures of the covalent character of the U–O bond: (1) The projection of the U(5f) and U(6d) orbitals of the isolated U6+ cation on the orbitals of the ground and the core-excited states of UO2 2+ and (2) the size of the orbital charge distributions given by the ⟨z 2⟩ expectation values. This gives direct insight into the variation of the electronic structure of the bond as the U–O bond length is changed. The excellent agreement of the simulated spectrum with the experimental U M5…
Genes, proteins, chemicals, diseases, species, mutations and cell lines named across the full text — each resolved to its canonical identifier and authoritative record.
Click any figure to enlarge with its caption.
Figure 1
Figure 2
Figure 3
Figure 4
Figure 5
Figure 6
Figure 7
Figure 8
Figure 9
Figure 10
Figure 11
Figure 12
Figure 13
Figure 14
Figure 15
Figure 16
Figure 17
Figure 18
Figure 19
Figure 20
Figure 21
Figure 22
Figure 23
Figure 24
Figure 25
Figure 26
Figure 27
Figure 28
Figure 29
Figure 30
Figure 31
Figure 32
Figure 33
Figure 34
Figure 35
Figure 36
Figure 37
Figure 38
Figure 39
Figure 40
Figure 41
Figure 42
Figure 43
Figure 44
Figure 45
Figure 46
Figure 47
Figure 48
Figure 49
Figure 50Peer Reviews
No public reviews on file for this paper yet. If you reviewed it on a platform where reviews are public (OpenReview, ICLR, NeurIPS, ICML), you can paste yours below so the community can read it here.
Videos
No videos yet. Explain this paper in a talk, walkthrough, or lecture? Add one.
Taxonomy
TopicsNuclear Materials and Properties · Radioactive element chemistry and processing · Rare-earth and actinide compounds