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Theoretical modeling of the electronic structure and exchange interactions in a Cu(II)Pc one-dimensional chain

✍ Scribed by Wu, Wei; Fisher, A. J.; Harrison, N. M.


Book ID
120067558
Publisher
The American Physical Society
Year
2011
Tongue
English
Weight
832 KB
Volume
84
Category
Article
ISSN
1098-0121

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XΞ±-SW calculations of the electronic str
✍ Alessandro Bencini; Dante Gatteschi πŸ“‚ Article πŸ“… 1989 πŸ› Elsevier Science 🌐 English βš– 418 KB

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