ELECTRONIC-STRUCTURE AND SPECTRA OF THE X1SIGMA+G AND A1SIGMA+U STATES OF LI2

The potential energy curves for the X 1Σg + and the A 1Σu+ states of Li2 have been calculated on the single configuration Hartree-Fock-Roothaan (HF) level, and on the multiconfiguration self-consistent-field (MCSCF) level. The MCSCF results give binding energies De (X 1Σg+) =8297 cm -1 and De (A 1Σu +)=9299 cm-1; a semiempirical scaling which reproduces the experimental vibrational energy level spacings suggests most-likely" dissociation energies D′e (X 1Σ g+=8450±100 cm-1 and D′e (A (1Σu+)= 9400±100cm-1. © 1979 American Institute of Physics."