Symmetry orbitals for one‐electron band‐structure computations of one‐dimensional crystals

The algorithm to derive symmetry orbitals for one‐electron band‐structure calculations of one‐dimensional crystals presented by Božović and Delhalle [1] has been applied to extend the explicit formulation of symmetry‐adapted linear combinations of Bloch sums to any line group isogonal to Cn or Cnv. We also point out how the transformation matrices that block‐diagonalize the one‐electron eigenvalue equation H(k)C(k) = S(k)C(k)E(k) can be determined. Finally, the extended‐Hückel block‐matrix dimensions of some typical quasi‐one‐dimensional transition metal compounds have been tabulated in order to give a measure for computational savings achievable by this technique.