The calculation of ESR parameters by density functional theory: the g- and A-tensors of Co(acacen)
- Atanasov, Mihail Inorganic Chemistry Department, University of Fribourg, Switzerland - Institute of General and Inorganic Chemistry, Bulgarian Academy of Sciences, Sofia, Bulgaria
- Baerends, Evert Jan Theoretical Chemistry Department, Free University, Amsterdam, The Netherlands
- Baettig, Pio Inorganic Chemistry Department, University of Fribourg, Switzerland
- Bruyndonckx, Raf Inorganic Chemistry Department, University of Fribourg, Switzerland
- Daul, Claude Inorganic Chemistry Department, University of Fribourg, Switzerland
- Rauzy, Cédrick Inorganic Chemistry Department, University of Fribourg, Switzerland
- Zbiri, Mohamed Inorganic Chemistry Department, University of Fribourg, Switzerland
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16.11.2004
Published in:
- Chemical Physics Letters. - 2004, vol. 399(4-6), p. 433-439
English
The new DFT based ligand field (LF) model is proposed to calculate the g- and A-tensors of [Co(acacen)] that is known to be a difficult case. The results obtained are compared with the ZORA approach implemented in ADF as well as with the experimental values. The calculations are in good agreement with the experimental data and demonstrate the ability of the method to reproduce the large anisotropy typical for this type of complexes. The ligand field – density functional theory method is therefore not simply a method to calculate multiplet structure, ligand field splittings and UV–Vis transitions, but is also appropriate to compute magnetic properties.
- 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 4784
- DOI 10.1016/j.cplett.2004.10.041
- Persistent URL
- https://folia.unifr.ch/unifr/documents/299645
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