Year 2005, Month 12 (Section Full Articles, Page 2705)
Free electron model in cluster structure theory.
Electronic structures of [Mo6S8(CN)6]6–, [Mo6Se8(CN)6]6–,
[Re6S8(CN)6]4–, and Rh6(CO)16 clusters
V. I. Baranovski and D. V. Korol´kov
The results of quantum chemical calculations of the electronic structure and geometry of octahedral clusters [Mo6S8(CN)6]6-, [Mo6Se8(CN)6]6-, [Re6S8(CN)6]4-, and Rh6(CO)16 by the ab initio SCF (RHF) and DFT (B3LYP) methods with various basis sets are presented. The electronic states of the clusters under study in ideal spherically symmetric potential were classified in the orbital quantum number l (1s, 1p, 1d, 1f, 1g, 1h, 1i), l = 0—6. In real crystal field with Oh symmetry these states are split. The calculated new electronic states were matched to the irreducible representations of the point symmetry group Oh. The polarizabilities of the compounds considered are 55–65 Å3. A new model for the electronic structure of octahedral clusters containing M6 groups was proposed. The model is based on the idea of free electrons moving in spherically symmetric potential field.
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