Ground states of linear molecules: Dissociation energies and dipole moments in the hartree–fock approximation

Abstract

Computations of total molecular energies, dissociation energies, and electric dipole moments for the ground states of the molecules LiF, BeO, BF, CO, MgO, AlF, SiO, PN, CaO, SrO, HCN, FHF–, CO2, N2O, OCN–, FCN, SCO, SCN–, C1CN, FCCH, C1CCH, NCCCH are reported. The results come close to the Hartree‐Fock limit, and their accuracy is critically discussed. A detailed discussion of the Slater‐type orbital (STO) basis sets used for the computations is given. Copyright © 1967 John Wiley & Sons, Inc.