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A CNDO/INDO crystal orbital model for transition metal polymers of the 3d series—basis equations

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Abstract

The crystal orbital formalism in the tight-binding approximation is combined with a recently developed CNDO/INDO model for transition metal species of the 3d series in order to allow band structure calculations on the Hartree-Fock (HF) SCF level for one-dimensional (1D) chains with organometallic unit cells. The band structure approach based on the CNDO and INDO approximation can be used for any atom combination up to bromine under the inclusion of the 3d series. The matrix elements for the tight-binding Hamiltonian are derived for an improved CNDO and INDO framework. The total energy of the 1D chain is partitioned into one-center contributions and into two-center increments of the intracell and intercell type. Semiempirical band structure calculations on simple model systems are compared with available ab initio data of high quality.

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  1. Institut für Organische Chemie der Universität, Im Neuenheimer Feld 270, D-6900, Heidelberg, Federal Republic of Germany

    Michael C. Böhm

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Böhm, M.C. A CNDO/INDO crystal orbital model for transition metal polymers of the 3d series—basis equations. Theoret. Chim. Acta 62, 351–372 (1983). https://doi.org/10.1007/BF00547893

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