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Multiple-scattering Xα calculations of the electronic structure of Co(CN)5OH3- and related photochemical properties

✍ Scribed by Annick Goursot; Edouard Pénigault

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
885 KB
Volume
61
Category
Article
ISSN
0301-0104

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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