Journal article

Hybrid ligand-field theory/quantum chemical calculation of the fine structure and ZFS in lanthanide(III) complexes

  • Borel, Alain Institut de Chimie Moléculaire et Biologique, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
  • Helm, Lothar Institut de Chimie Moléculaire et Biologique, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
  • Daul, Claude Inorganic Chemistry Department, University of Fribourg, Switzerland
    13.12.2003
Published in:
  • Chemical Physics Letters. - 2004, vol. 383 (5-6), p. 584-591
English Ligand field effects in lanthanide ions compounds have consequences for optical and magnetic spectroscopy. In the analysis of electron paramagnetic resonance spectra of Gd³⁺ complexes, a major role is played by the zero field splitting (ZFS), which is a high order consequence of the ligand field and the spin–orbit coupling. We present a general parameterized method and a computer program for the study of the excited states of lanthanide complexes. We apply it for the first principles determination of the ZFS of the [Gd(H₂O)₈]³⁺ aqua ion and the corresponding EPR peak-to-peak width in solution. We calculate the influence of the various contributions to the effective Hamiltonian on the splitting of the ground state multiplet.
Faculty
Faculté des sciences et de médecine
Department
Département de Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/299667
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