On first-row diatomic molecules and local density models

Abstract

The total Xα energy accurate to 0.3 eV is computed for H2, B2, C2, N2, O2, CO, and F2. 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).