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...
| Publicado en: | Journal of the American Chemical Society Vol. 128; no. 31; pp. 10213 - 10223 |
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| Formato: | Artículo |
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American Chemical Society
8/9/2006
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| Acceso en línea: | Ver este registro en EBSCOhost |