Computer programs are written to generate symmetry-adapted molecular orbitals and exact geometric relationships for atomic overlap integrals for polyhedral clusters with many vertices: M12(cuboctahedron, Oh), M12(icosahedron, Ih) and M60(icosahedron, Ih). In these clusters M may be boron, carbon or transition metal atoms and the atomic orbitals involved may be s, p or d orbitais. Explicit molecular orbitais (including normalization constants) and their energies in Mulliken-Wolfsberg-Hehmholz approximations are given.
Relation:
Journal of Molecular Structure: Theochem 231, pp.1-20
