Hybrid ligand-field theory/quantum chemical calculation of the fine structure and ZFS in lanthanide(III) complexes
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Borel, Alain
Institut de Chimie Moléculaire et Biologique, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
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Helm, Lothar
Institut de Chimie Moléculaire et Biologique, Ecole Polytechnique Fédérale de Lausanne, Lausanne, Switzerland
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Daul, Claude A.
Inorganic Chemistry Department, University of Fribourg, Switzerland
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... Show more…
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Faculty
- Faculté des sciences
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Department
- Chimie
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Language
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Classification
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Chemistry
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License
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License undefined
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Identifiers
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Persistent URL
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https://folia.unifr.ch/unifr/documents/299667