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Artículo
Electronic structure of Ca Cu2 O3: Spin ladder versus one-dimensional spin chain
(American Physical Society, 2005)
Quantum chemical calculations on embedded cluster models have been performed to extract accurate estimates of the magnetic coupling J and hopping parameters t of CaCu2O3. It is shown that this copper oxide compound is ...
Artículo
Four-spin cyclic exchange in spin ladder cuprates
(American Physical Society, 2003)
The four-spin cyclic exchange term Jring of three spin-ladder cuprates (SrCu2O3, Sr2Cu3O5, and CaCu2O3) has been calculated from ab initio quantum chemistry calculations. For the first two compounds, a non-negligible cyclic ...
Artículo
Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio Cl and DFT calculations
(American Institute of Physics Publising LLC, 2002)
Most interpretations of the magnetic coupling J between two unpaired electrons rest upon simple valence models that involve essentially the ferromagnetic direct exchange contribution, Kab , and the antiferromagnetic ...
Artículo
Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited
(American Institute of Physics Publising LLC, 2009)
In magnetic coordination compounds and solids the magnetic orbitals are essentially located on metallic centers but present some delocalization tails on adjacent ligands. Mean field variational calculations optimize this ...
Artículo
Analysis of the magnetic coupling in binuclear complexes. I. Physics of the coupling
(American Institute of Physics Publising LLC, 2002)
Accurate estimates of the magnetic coupling in binuclear complexes can be obtained from ab initio configuration interaction ~CI! calculations using the difference dedicated CI technique. The present paper shows that the ...