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- W2078443012 abstract "A straightforward application of the angular overlap model (AOM) calculating electronic structures of infinite chain transition metal ion compounds is presented using Bloch functions and the “fragment within the solid” method. Starting from Löwdin's perturbation formulas derived from a basis set which is partitioned into metal ion and ligand orbital subsets, the common AOM parameters eλ and angular functions Fλ(θ,φ) depending on the geometry of structural units are introduced.Translational symmetry restrictions do not allow the ligand orbitals to be optimally aligned for maximum overlap which leads to energy band orders different from orbital sequences as obtained for the isolated molecules. These effects are enhanced if metal-metal (through-space)interactions become important. Applications are presented on one- to three-dimensional chain compounds with one and two bridging atoms forming linear or zigzag and edge-sharing square planar or tetrahedral molecular chains, respectively. The latter types of compound are realized in some (MS2)∞ systems which recently obtained some interest. The energy bands calculated, in part, from analytic expressions are compared with extended Hückel results reported in the literature for tetrahedral chain compounds for which a much larger number of model parameters has been used. A discussion of the results on the basis of AOM formulas can be carried out with high transparency." @default.
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- W2078443012 date "1988-08-01" @default.
- W2078443012 modified "2023-10-06" @default.
- W2078443012 title "The angular overlap model for transition metal compounds forming extended structures" @default.
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- W2078443012 doi "https://doi.org/10.1016/0301-0104(88)87150-7" @default.
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