Quantum chemical study of the magnetic properties and electronic structure of the Creutz-Taube ion [(NH3)5Ru-pyz-Ru(NH3)5]5+ |
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| Authors: | D. V. Leshchev V. I. Baranovskii O. V. Sizova A. I. Panin |
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| Affiliation: | (1) St. Petersburg State University, USA |
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| Abstract: | A method is developed of calculating the g-tensor from the results of quantum chemical calculations by semiempirical methods in a many-electron approximation. Calculations are performed for the g-tensors of the ruthenium complexes [(NH3)5Ru-pyz-Ru(NH3)5]5+ and [NH 3Ru-pyz]3+. A comparison between the experimental and calculated g-factors of the Creutz-Taube ion [(NH3)5Ru-pyz-Ru(NH3)5]5+ allows one to conclude that the electronic structure of this ion is localized. |
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