Covalency in actinide( iv ) hexachlorides in relation to the chlorine K-edge X-ray absorption structure
Abstract
Chlorine K-edge X-ray absorption near edge structure (XANES) in actinideIV hexachlorides, [AnCl6]2- (An = Th–Pu), is calculated with relativistic multiconfiguration wavefunction theory (WFT). Of particular focus is a 3-peak feature emerging from U toward Pu, and its assignment in terms of donation bonding to the An 5f vs. 6d shells. With or without spin–orbit coupling, the calculated and previously measured XANES spectra are in excellent agreement with respect to relative peak positions, relative peak intensities, and peak assignments. Metal–ligand bonding analyses from WFT and Kohn–Sham theory (KST) predict comparable An 5f and 6d covalency from U to Np and Pu. Although some frontier molecular orbitals in the KST calculations display increasing An 5f–Cl 3p mixing from Th to Pu, because of energetic stabilization of 5f relative to the Cl 3p combinations of the matching symmetry, increasing hybridization is neither seen in the WFT natural orbitals, nor is it reflected in the calculated bond orders. The appearance of the pre-edge peaks from U to Pu and their relative intensities are rationalized simply by the energetic separation of transitions to 6d t2g versus transitions to weakly-bonded and strongly stabilized a2u, t2u and t1u orbitals with 5f character. The study highlights potential pitfallsmore »
- Authors:
-
[1];
[1]
- Department of Chemistry, University at Buffalo State University of New York, Buffalo, NY 14260-3000, USA
- Publication Date:
- Research Org.:
- State Univ. of New York (SUNY), Albany, NY (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1846312
- Alternate Identifier(s):
- OSTI ID: 1904556
- Grant/Contract Number:
- SC0001136
- Resource Type:
- Published Article
- Journal Name:
- Chemical Science
- Additional Journal Information:
- Journal Name: Chemical Science Journal Volume: 13 Journal Issue: 11; Journal ID: ISSN 2041-6520
- Publisher:
- Royal Society of Chemistry (RSC)
- Country of Publication:
- United Kingdom
- Language:
- English
- Subject:
- 37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
Citation Formats
Sergentu, Dumitru-Claudiu, and Autschbach, Jochen. Covalency in actinide( iv ) hexachlorides in relation to the chlorine K-edge X-ray absorption structure. United Kingdom: N. p., 2022.
Web. doi:10.1039/D1SC06454A.
Sergentu, Dumitru-Claudiu, & Autschbach, Jochen. Covalency in actinide( iv ) hexachlorides in relation to the chlorine K-edge X-ray absorption structure. United Kingdom. https://doi.org/10.1039/D1SC06454A
Sergentu, Dumitru-Claudiu, and Autschbach, Jochen. Wed .
"Covalency in actinide( iv ) hexachlorides in relation to the chlorine K-edge X-ray absorption structure". United Kingdom. https://doi.org/10.1039/D1SC06454A.
@article{osti_1846312,
title = {Covalency in actinide( iv ) hexachlorides in relation to the chlorine K-edge X-ray absorption structure},
author = {Sergentu, Dumitru-Claudiu and Autschbach, Jochen},
abstractNote = {Chlorine K-edge X-ray absorption near edge structure (XANES) in actinideIV hexachlorides, [AnCl6]2- (An = Th–Pu), is calculated with relativistic multiconfiguration wavefunction theory (WFT). Of particular focus is a 3-peak feature emerging from U toward Pu, and its assignment in terms of donation bonding to the An 5f vs. 6d shells. With or without spin–orbit coupling, the calculated and previously measured XANES spectra are in excellent agreement with respect to relative peak positions, relative peak intensities, and peak assignments. Metal–ligand bonding analyses from WFT and Kohn–Sham theory (KST) predict comparable An 5f and 6d covalency from U to Np and Pu. Although some frontier molecular orbitals in the KST calculations display increasing An 5f–Cl 3p mixing from Th to Pu, because of energetic stabilization of 5f relative to the Cl 3p combinations of the matching symmetry, increasing hybridization is neither seen in the WFT natural orbitals, nor is it reflected in the calculated bond orders. The appearance of the pre-edge peaks from U to Pu and their relative intensities are rationalized simply by the energetic separation of transitions to 6d t2g versus transitions to weakly-bonded and strongly stabilized a2u, t2u and t1u orbitals with 5f character. The study highlights potential pitfalls when interpreting XANES spectra based on ground state Kohn–Sham molecular orbitals.},
doi = {10.1039/D1SC06454A},
journal = {Chemical Science},
number = 11,
volume = 13,
place = {United Kingdom},
year = {Wed Mar 16 00:00:00 EDT 2022},
month = {Wed Mar 16 00:00:00 EDT 2022}
}
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