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Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio Cl and DFT calculations

 

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Opened Access Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio Cl and DFT calculations
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Author: Calzado, C.J.
Cabrero, Jesús
Malrieu, J.P.
Caballol, Rosa
Department: Universidad de Sevilla. Departamento de Química Física
Date: 2002
Published in: Journal of Chemical Physics, 116 (10), 3985-4000.
Document type: Article
Abstract: 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 effect of the delocalization re...
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Cite: Calzado, C.J., Cabrero, J., Malrieu, J.P. y Caballol, . (2002). Analysis of the magnetic coupling in binuclear complexes. II. Derivation of valence effective Hamiltonians from ab initio Cl and DFT calculations. Journal of Chemical Physics, 116 (10), 3985-4000.
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URI: http://hdl.handle.net/11441/48336

DOI: 10.1063/1.1446024

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