Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited
CJ Calzado, C Angeli, D Taratiel, R Caballol… - The Journal of …, 2009 - pubs.aip.org
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 mixing and validate a single band modelization of
the intersite magnetic exchange. In this approach, due to the Brillouin's theorem, the ligand
to metal charge transfer (LMCT) excitations play a minor role. On the other hand the
extensive configuration interaction calculations show that the determinants obtained by a …
located on metallic centers but present some delocalization tails on adjacent ligands. Mean
field variational calculations optimize this mixing and validate a single band modelization of
the intersite magnetic exchange. In this approach, due to the Brillouin's theorem, the ligand
to metal charge transfer (LMCT) excitations play a minor role. On the other hand the
extensive configuration interaction calculations show that the determinants obtained by a …
Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited
C Jiménez Calzado, C Angeli, D Taratiel… - Journal of Chemical …, 2009 - idus.us.es
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 mixing and validate a single band modelization of
the intersite magnetic exchange. In this approach, due to the Brillouin's theorem, the ligand
to metal charge transfer LMCT excitations play a minor role. On the other hand the extensive
configuration interaction calculations show that the determinants obtained by a single …
located on metallic centers but present some delocalization tails on adjacent ligands. Mean
field variational calculations optimize this mixing and validate a single band modelization of
the intersite magnetic exchange. In this approach, due to the Brillouin's theorem, the ligand
to metal charge transfer LMCT excitations play a minor role. On the other hand the extensive
configuration interaction calculations show that the determinants obtained by a single …
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