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Front Cover: Probing Multiconfigurational States by Spectroscopy: The Cerium XAS L 3 ‐edge Puzzle (Chem. Eur. J. 25/2021)
Author(s) -
Sergentu DumitruClaudiu,
Booth Corwin H.,
Autschbach Jochen
Publication year - 2021
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Reports
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.202101160
Subject(s) - x ray absorption spectroscopy , cerium , front cover , electronic structure , wave function , chemistry , cover (algebra) , spectroscopy , absorption spectroscopy , enhanced data rates for gsm evolution , crystallography , metal , k edge , atomic physics , physics , computational chemistry , inorganic chemistry , quantum mechanics , mechanical engineering , telecommunications , organic chemistry , computer science , engineering
The puzzling two‐peaked X‐ray absorption structure at the Ce L 3 edge provides a wealth of information about the electronic structure of Ce complexes, such as the Ce 4f occupation and oxidation state and the extent of metal‐ligand covalency. Multiconfigurational wavefunction calculations of the Ce L 3 edges in CeO 2 and Ce(C 8 H 8 ) 2 , reveal the identity of the two‐peaked edge structures and connection with the configurational admixture of the spectroscopically probed electronic states. More information can be found in the Full Paper by D.‐C. Sergentu, C. H. Booth, and J. Autschbach. (DOI: 10.1002/chem.202100145).