Antiferromagnetic spin correlation effects for iron-sulfur clusters in ferredoxins were investigated on the basis of ab initio UHF and Heisenberg models. The electronic structures with two (helical) and three (general) dimensional spin modulations are found to be the ground states for these species
✦ LIBER ✦
A general spin-orbital (GSO) description of antiferromagnetic spin couplings between four irons in iron-sulfur clusters
✍ Scribed by Kizashi Yamaguchi; Takayuki Fueno; Masa-aki Ozaki; Norikazu Ueyama; Akira Nakamura
- Book ID
- 103024657
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 624 KB
- Volume
- 168
- Category
- Article
- ISSN
- 0009-2614
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## Abstract A density functional theory study is presented regarding the energetics and the Mulliken population analyses of a quantum mechanical/molecular mechanical (QM/MM) system including multiple iron–sulfur clusters in the QM region. The [FeFe]‐hydrogenase from __Desulfovibrio desulfuricans__