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)3] is taken as an example. The direct spin-spin contributions to the ZFS have been calculated on the basis of density fun...
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| Published in: | Journal of the American Chemical Society Vol. 128; no. 31; p. 10213 |
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| Main Author: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
United States
09.08.2006
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| ISSN: | 0002-7863 |
| Online Access: | Get more information |
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