Journal article

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 A. 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... Show more…
Faculty
Faculté des sciences
Department
Chimie
Language
  • English
Classification
Chemistry
License
License undefined
Identifiers
Persistent URL
https://folia.unifr.ch/unifr/documents/299645