The symmetry properties of linear combination coefficients for molecular orbitals of diatomic molecules

Abstract

In this paper, the symmetry properties of linear combination coefficients for molecular orbitals of diatomic molecules, using Slater type orbitals, are presented with the help of the symmetry operations in group theory. In order to test the presented symmetry properties, the linear combination coefficients of molecular orbitals for the ground electronic state of pilot molecules F-2 and CO are calculated using constructed computer programs for Hartree-Fock-Roothaan equation. It is seen that the obtained computing results satisfy the presented symmetry properties.