Electronic structure of octacyanides of molybdenum IV and V according to the SCCC MO method |
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| Authors: | A Go?cebiewski H Kowalski |
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| Institution: | (1) Department of Theoretical Chemistry, Jagiellonian University, Cracow, Poland |
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| Abstract: | The SCCC MO method has been used to calculate the electronic structure and spectrum of Mo(CN)
8
4–
and Mo(CN)
8
3–
ions of a D
4d
symmetry. All metal-ligand and ligand-ligand interactions and all overlap integrals (over products of HF atomic orbitals) have been included within the SCCC MO scheme. Basing on these calculations a new assignment of some absorption bands is proposed. The overall agreement between the calculated and observed electronic spectrum is satisfactory.
Zusammenfassung Elektronenstruktur und Spektrum der Mo(CN)8]–4- und Mo(CN)8]–3-Ionen in D
4d
-Symmetrie wurden mit der SCCC-MO-Methode berechnet. Alle Metall-Ligand- und Ligand-Ligand-Wechsel-wirkungen und Überlappungsintegrale wurden berücksichtigt. Die Bandenzuordnung wurde neu vorgenommen. Die Übereinstimmung der berechneten und gemessenen Spektren ist befriedigend.
Résumé Application à Mo(CN)
8
4–
et Mo(CN)
8
3–
de la méthode SCCC MO basée sur des orbitales atomiques HF approchées, en tenant compte du recouvrement et de toutes les interactions ligand-ligand. Dans la partie I on discute le cas de la symétrie D
4d
. L'accord global avec l'expérience est satisfaisant en ce qui concerne les spectres. On montre aussi que toutes les attributions antérieures basées sur la théorie du champ cristallin semblent inadéquates.
The authors are grateful to Prof. W. Jakób, Dr. Z. Stasicka and Dr. A. Samotus for many interesting discussions, to Prof. J. Chojnacki for providing us with new X-ray results before publication and to Dr. A. J. Sadlej for a help in dealing with the computer. |
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