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An Analytical Approach for Calculating Transfer Integrals in Superexchange Coupled Dimers

Croatian Chemical Society
Publication Date
  • Molecular Magnetism
  • Superexchange
  • Model Hamiltonian
  • Density Functional Theory
  • Mathematics


An analytical expression for the transfer integral HAB 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 HAB 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 magnetostructural correlations and for constructing magnetic orbitals analytically. (doi: 10.5562/cca1760)

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