Geometry of Molecules. III. F2O, Li2O, FOH, LiOH

Abstract

LC (Hartree—Fock) AO MO SCF calculations have been carried out for F2O, Li2O, FOH, and LiOH. Correlation diagrams showing the variation of orbital energies with internuclear angle have been constructed and demonstrated to be the theoretical counterparts to previous empirical correlation diagrams given by Mulliken and Walsh. Consideration of mathematical inequalities arising from the Hartree—Fock equations emphasizes the geometry-determining nature of the orbital-energy sum; at the same time such an investigation relates the fact that the sum of orbital energies does not have a minimum for the equilibrium linear configurations of Li2O and LiOH to the highly ionic character of these systems.