Alignment-Dependent Ionization of CO₂ in the Intense Laser Fields: Single-Active-Electron Approach

We perform Hartree–Fock calculations to obtain occupied orbitals for triatomic molecule CO₂, based on one-center method and B-splines to deal with cusps and speed up convergence. Both the orbital energies and charge distribution are in good accordance with the reference data. The valence orbital is propagated with single-active-electron approximation, and the alignment-dependent ionization yield peaks about 40°. However, there are discrepancies between our results and the experimental data, and many-electron effects may need to be exploited further to describe them.