New basis set for molecular calculations 11. A CNDO study of electric dipole moments and electronic valence population on AH and AB systems using the modified Slater orbitals.

Abstract

The modified Slater orbitals (MSO) basis set is utilised in calculation of the electronic valence population and the electric dipole moments in AH and AB systems, A and B being a second-row elements (from B to F). The Hartree-Fock-Roothaan equations are solved using the CNDO/BW method. The resonance integrals are evaluated with and without the inclusion of valence state ionisation potentials. It is shown that going from the Slater to modified Slater orbitals basis sets there is a systematic charge transfer to the lighter element in a diatomic system. For electric dipole moments, the results using the MSO are comparable with ab initio calculations and better than CNDO/2 results and CNDO/BW results with the Slater basis set.