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Lecture C. de Graaf


02 September 2009 FWN-Building 5118.-156, Nijenborgh 4, 9747 AG, Groningen
Speaker: Prof. Dr. C. de Graaf
Affiliation: Universitat Rovira i Virgili, Tarragona
Title: Extraction of the zero-field anisotropy tensors in mono and bimetallic Ni(II) complexes by effective Hamiltonian theory
Date: Wed Sep 2, 2009
Start: 14.00
Location: FWN-Building 5118.-156
Host: R. Broer
Telephone: +31 50 363 4374


Mono- and bimetallic Ni(II) complexes with large magnetic  anisotropy are studied using ab initio calculations. Based on the  effective Hamiltonian theory, we propose a scheme to extract both  the parameters of the zero-field splitting (ZFS) tensor and the  proper magnetic axes. The calculated ZFS parameters are in good  agreement with HF-HFEPR spectroscopy data and the FDRMS spectra.  The validity of the usual model Hamiltonian to describe magnetic  anisotropy in polynuclear systems is checked. We found important  fourth-order interactions in the effective Hamiltonian, which are  not included in the standard model Hamiltonian.

Last modified:22 October 2012 2.30 p.m.