Ab initio correlation approach to a ferric wheel-like molecular cluster |
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Authors: | H Nieber K Doll G Zwicknagl |
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Institution: | (1) Institut für Mathematische Physik, TU Braunschweig, Mendelssohnstr. 3, 38106 Braunschweig, Germany |
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Abstract: | We present an ab initio study
of electronic correlation effects
in a molecular cluster derived from
the hexanuclear ferric
wheel LiFe6(OCH3)12-(dbm)6] PF6.
The electronic and magnetic properties of this cluster
have been studied with all-electron Hartree-Fock,
full-potential density functional calculations
and multi-reference second-order perturbation theory.
For different levels of correlation,
a detailed study of the impact of the electronic correlation on the exchange parameter
was feasible.
As the main result, we found that
the influence of the bridge oxygen atoms
on the exchange parameter is less intense
than the influence of the apical ligand groups,
which is due to the geometry of the cluster.
With respect to the cluster model approach,
the experimental value of the exchange parameter
was affirmed. |
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Keywords: | 31 15 Ar Ab initio calculations 31 25 -v Electron correlation calculations for atoms and molecules 75 50 Xx Molecular magnets |
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