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Direct theoretical ab initio calculations in exchange coupled copper (II) dimers: Influence of structural and chemical parameters in modeled copper dimers

โœ Scribed by Astheimer, Harald; Haase, Wolfgang


Book ID
120984426
Publisher
American Institute of Physics
Year
1986
Tongue
English
Weight
817 KB
Volume
85
Category
Article
ISSN
0021-9606

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The X~U-SW-VB model has been applied to compute the singlet-triplet separation in the model complex [ (OH),Cu(p-0 )Cu( OH),] 6-whose geometric and bonding parameters were fixed at the values observed in the crystal strncture of YBaZCu#\_v. The calculations show that a strong antiferromagnetic inter