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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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Published in:Journal of the American Chemical Society Vol. 128; no. 31; pp. 10213 - 10223
Main Author: Neese, Frank
Format: Article
Published: American Chemical Society 8/9/2006
Subjects:
Density functionals
Complex compounds
Spectrum analysis
Spin excitations
Wave functions
Transition metals
Online Access:View this record in EBSCOhost