1ST-ROW DIATOMIC-MOLECULES AND LOCAL DENSITY MODELS

The total Xα energy accurate to 0.3 eV is computed for H2, B2, C2, N2, O2, CO, and F 2. Relative to experiment, the Xα model (α=0.7) is accurate to within ΔRe=0.1 bohr, ΔDe=2 eV, and Δωe=300 cm-1 for these molecules. Except for the lightest first-row diatomic molecules, the Xα and experimental dissociation energies are bracketed by those of the Hartree-Fock model (from below) and the Local Spin Density model (from above). © 1979 American Institute of Physics.