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Exchange Coupling in Oxalato-Bridged Copper(II) Binuclear Compounds: A Density Functional Study

✍ Scribed by Joan Cano; Pere Alemany; Santiago Alvarez; Michel Verdaguer; Eliseo Ruiz


Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
188 KB
Volume
4
Category
Article
ISSN
0947-6539

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Magnetic and redox properties in hydroxo
✍ Andrea Caneschi; Fabrizia Fabrizi de Biani; Lars Kloo; Piero Zanello πŸ“‚ Article πŸ“… 1999 πŸ› John Wiley and Sons 🌐 English βš– 458 KB πŸ‘ 1 views

DFT calculations were carried out in order to deduce the dependence of Ε½ . magnetic coupling on the structure of doubly hydroxideralkoxide-bridged diiron III dimers. The broken-symmetry formalism was employed to calculate the magnetic exchange parameter J. The potential surfaces of the ground state