Journal article

Ground States, Excited States and Metal-Ligand Bonding in Rare Earth Hexachloro Complexes: A DFT Based Ligand Field Study

  • Atanasov, Mihail Chemistry Department, University of Fribourg, Switzerland
  • Daul, Claude A. Chemistry Department, University of Fribourg, Switzerland
  • Güdel, Hans-Ulrich University of Bern, Switzerland
  • Wesolowski, Tomasz A. University of Geneva, Switzerland
  • Zbiri, Mohamed Chemistry Department, University of Fribourg, Switzerland
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    2005
Published in:
  • Inorganic Chemistry. - 2005, vol. 44(8), p. 2954-2963
English Metal (4f)-ligand (Cl 3p) bonding in LnCl<sub>6</sub><sup>3</sup><sup>-</sup> (Ln = Ce to Yb) complexes has been studied on the basis of 4f->4f and Cl,3p->4f charge-transfer spectra and on the analysis of these spectra within the valence bond configuration interaction model to show that mixing of Cl 3p into the Ln 4f ligand field orbitals does not exceed 1%. Contrary to this, Kohn-Sham... Show more…
Faculty
Faculté des sciences
Department
Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/299625