Theoretical Calculation of the Electronic States of the Molecule LiO

Ab initio calculations are performed on a serie of valence states of LiO. The calculations are carried out according to the LCAOMOSCF scheme with a basis set sufficiently large so as to furnish energies very close to the corresponding Hartree‐Fock limits. Correlation energies are calculated semi‐empirically using corresponding atomic data. The results are in good agreement with available experimental data concerning the equilibrium internuclear distance and vibration frequency of the ground state. A 2 Π ‐ 2 Σ + electronic transition is predicted to lie in the infra‐red region of the spectrum at about 1750 cm −1 .