Importance of Direct Spin--Spin Coupling and Spin-Flip Excitations for the Zero-Field Splittings of Transition Metal Complexes: A Case Study.

This work reports the evaluation of several theoretical approaches to the zero-field splitting (ZFS) in transition metal complexes. The experimentally well-known complex [Mn(acac)] is taken as an example. The direct spin–spin contributions to the ZFS have been calculated on the basis of density func...

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Publicado en:	Journal of the American Chemical Society Vol. 128; no. 31; pp. 10213 - 10223
Autor principal:	Neese, Frank
Formato:	Artículo
Publicado:	American Chemical Society 8/9/2006
Materias:	Density functionals Complex compounds Spectrum analysis Spin excitations Wave functions Transition metals
Acceso en línea:	Ver este registro en EBSCOhost