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
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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
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- English
- Classification
- Chemistry
- License
- License undefined
- Identifiers
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- RERO DOC 4786
- DOI 10.1016/j.cplett.2003.11.082
- Persistent URL
- https://folia.unifr.ch/unifr/documents/299667
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