Molecular Geometries by the Extended‐Hückel Molecular Orbital Method III: Band‐structure calculations

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Abstract
Geometries of extended structures can be evaluated with the extended‐Hückel tight‐binding method by inclusion of a distance‐dependent weighted Wolfsberg‐Helmholz formula and an approximate two‐body electrostatic repulsive‐energy term. We explain the theoretical procedure which is shown to be straightforward. Application to (all‐trans)‐polyacetylene yields alternating C, C bond lengths and a bandgap of 1.6 eV at the optimized geometry, in good agreement with the experimental finding.