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Differences between L3 and L2 x‐ray absorption spectra of transition metal compounds

AutorGroot, Frank M. F. de; Hu, Z. W.; López, María Francisca ; Kaindl, G.; Guillot, F.; Tronc, M.
Fecha de publicación1994
EditorAmerican Institute of Physics
CitaciónJournal of Chemical Physics 101(8): 6570-6576 (1994)
ResumenThe differences between L3 and L2 edges of 3d and 4d transition metal complexes and compounds in octahedral symmetry are discussed. The main origin of these differences are the multiplet effects due to the coupling of the 2p core wave function and the 3d and 4d valence wave functions. The 3d and 4d spin–orbit coupling is a second origin of difference. For 3d systems the multiplet effects dominate all other interactions and the L3 and L2 edge are completely mixed and reordered. For 4d systems the core hole spin–orbit coupling is large and the L3 and L2 are separated by about 100 eV with a ratio close to 2:1. The differences between the L3 and L2 edge originate from the weight transfer between the t2g and eg peaks due to the multiplet effect. This weight transfer is about 25% for the L3 edge and about 5% for the L2 edge, which implies that for a comparison to single‐particle calculations the L2 edge is preferable to use. Partly filled 4d systems are low‐spin and the occupation of the t2g states implies a decrease of the first peak. This decrease is stronger for the L2 edge, implying an increase in the L3:L2 ratio. For 4d5 systems transitions to the t2g hole are only possible at the L3 edge due to the combined effects of 4d spin–orbit coupling and the dd multiplet effects.
Versión del editorhttps://doi.org/10.1063/1.468351
URIhttp://hdl.handle.net/10261/169622
DOI10.1063/1.468351
ISSN0021-9606
E-ISSN1089-7690
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