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An Analytical Approach for Calculating Transfer Integrals in Superexchange Coupled Dimers
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An Analytical Approach for Calculating Transfer Integrals in Superexchange Coupled Dimers
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Journal Article
An Analytical Approach for Calculating Transfer Integrals in Superexchange Coupled Dimers
2011
Overview
An analytical expression for the transfer integral H^sub AB^ between the localized magnetic orbitals in superexchange-coupled dimers as a function of the type of atoms and geometry of the molecule has been derived by explicitly including orbital interactions. It is shown that H^sub AB^ plays the key role for understanding magneto-structural correlations. The reliability and capability of this approach is confirmed by comparison with numerical electronic structure calculations in the local spin-density approximation on singly and doubly bridged Cu(II)-dimers with fluorine ligands. All results can be calculated and understood within the analytical formalism representing, therefore, a powerful tool for understanding the magneto-structural correlations and for constructing magnetic orbitals analytically. [PUBLICATION ABSTRACT]
Publisher
Croatica Chemica Acta, Croatian Chemical Society,Hrvatsko kemijsko društvo
