Fully numerical hartree-fock calculations on the third-row diatomics AlF, SiO, PN, CS, BCl, SH - and P 2

Abstract

Total and orbital energies and multipole moments calculated by the fully numerical Hartree-Fock method are reported for the third-row diatomic molecules A1F, SiO, PN, CS, BCl, SH- and P 2 and for the Ar atom. The total energies agree within 3–10 mhartree with the best results calculated by the LCAO Hartree-Fock method using Slater-type orbitals. The experimentally unknown dipole moment of BCl is determined to be 1.46D (B −Cl +) and the deuteron quadrupole coupling constant of SD −to be 180 kHz.