Variational time-dependent Hartree–Fock calculations. II. Six-electron molecules

Abstract

The time-dependent Hartree–Fock equations are solved variationally for the six-electron molecules Li2, BH, and CH+. The values obtained for excitation energies, oscillator strengths, and other properties are in harmony with the available accurate comparison data. The calculations demonstrate the presence of bound excited states and resonances due to transitions from inner shells.