Antiferromagnetic spin couplings between iron ions in iron—sulfur clusters. A localized picture by the spin vector model

✍ Scribed by Kizashi Yamaguchi; Takayuki Fueno; Norikazu Ueyama; Akira Nakamura; Masaaki Ozaki

• Book ID: 103025739
• Publisher: Elsevier Science
• Year: 1989
• Tongue: English
• Weight: 540 KB
• Volume: 164
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(89)85017-1

✦ Synopsis

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 because of the near degeneracies between several MOs in the frontier region. The spin vector model is found to be useful for a localized representation of complex antiferromagnetic spin couplings between the highspin iron atoms (ions) in the clusters.