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Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited

 

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Opened Access Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited
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Author: Calzado, C.J.
Angeli, Celestino
Taratiel, David
Caballol, Rosa
Malrieu, J.P.
Department: Universidad de Sevilla. Departamento de Química Física
Date: 2009
Published in: Journal of Chemical Physics, 131 (4), 1-14.
Document type: Article
Abstract: 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 sing...
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Cite: Calzado, C.J., Angeli, C., Taratiel, D., Caballol, . y Malrieu, J.P. (2009). Analysis of the magnetic coupling in binuclear systems. III. The role of the ligand to metal charge transfer excitations revisited. Journal of Chemical Physics, 131 (4), 1-14.
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URI: http://hdl.handle.net/11441/48327

DOI: 10.1063/1.3185506

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