The electronic structure of hydrogen fluoride

Self-consistent field (SCF) calculations have been carried out for hydrogen fluoride at the experimental internuclear distance using a single determinantal wave function composed of molecular orbitals (MO's) expressed as linear combinations of atomic orbitals (LCAO's). The AO's used are of Slater-type in which the parameters have been varied within the framework of the variational method. The improvement in the energy and other physical quantities brought about by the variation of the Slater parameters has been discussed in relation to the results of other methods of obtaining improved wave functions for this molecule.