Some continuous geometry transitions and the consequences for a transition‐metal atom |
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| Authors: | Michael Springborg Kaspar Hegetschweiler |
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| Institution: | 1. Physical and Theoretical Chemistry, University of Saarland, 66123 Saarbrücken, GermanyPhysical and Theoretical Chemistry, University of Saarland, 66123 Saarbrücken, Germany;2. Inorganic Chemistry, University of Saarland, 66123 Saarbrücken, Germany |
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| Abstract: | By considering a transition‐metal ion in the field of some symmetrically placed ions, we illustrate the consequences of a continuous change of the structure of the ligands on the energies of the 3d electrons of the transition‐metal atom. Both a rigorous mathematical derivation and an analysis based on group theory are presented. For six ions surrounding the transition‐metal atom, a continuous D∞h → D3d → Oh→ D3d→ D6d transition is observed, whereas for four ions, a continuous D∞ h→ D2d→ Td→ D2d→ D4d transition results. Although the two systems possess many similarities, interesting differences are found as well. Finally, we demonstrate that when including orbital interactions between the ligands and the transition‐metal atom, quantitative differences occur. © 2006 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
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| Keywords: | crystal field/ligand field theory transition elements spectroscopy tight‐binding model symmetry |
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