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Article: Study data from University of Seville update knowledge of chemical physics.
- Article from:
- Physics Week
- Article date:
- September 8, 2009
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"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," scientists in Seville, Spain report.
"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 excitation on the top of the LMCT configurations bring an important ...