A ligand field theory-based methodology for the characterization of the Eu²⁺ [Xe]4f⁶5d¹ excited states in solid state compounds
- García-Fuente, Amador Department of Chemistry of the University of Fribourg, Switzerland
- Cimpoesu, Fanica Institute of Physical Chemistry, Bucharest, Romania
- Ramanantoanina, Harry Department of Chemistry of the University of Fribourg, Switzerland
- Herden, Benjamin Department of Chemistry of the University of Fribourg, Switzerland
- Daul, Claude Department of Chemistry of the University of Fribourg, Switzerland
- Suta, Markus Inorganic Chemistry, Faculty of Science and Engineering, University of Siegen, Germany
- Wickleder, Claudia Inorganic Chemistry, Faculty of Science and Engineering, University of Siegen, Germany
- Urland, Werner Department of Chemistry of the University of Fribourg, Switzerland
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16.02.2015
Published in:
- Chemical Physics Letters. - 2015, vol. 622, p. 120–123
English
The theoretical rationalization of the open-shell 4f and 5d configuration of Eu²⁺ is by far not trivial because it involves a non-standard version of ligand field theory, based on a two-shell Hamiltonian. Here we present our methodology based on ligand field theory, taking the system CsCaBr₃:Eu²⁺ as a case study with an octahedral coordination sphere of Eu²⁺. The ligand field, interelectronic and spin-orbit coupling parameters are deduced from experimental data. The assignment of the transitions to the corresponding irreducible representations of the double group was performed together with the intensity modelling resulting in an excellent match to the experimental spectra.
- Faculty
- Faculté des sciences et de médecine
- Department
- Département de Chimie
- Language
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 255771
- DOI 10.1016/j.cplett.2015.01.031
- Persistent URL
- https://folia.unifr.ch/unifr/documents/304397
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