Electronic resonant states of HCO and HOC

Abstract

The electronic resonant states of HCO and HOC are calculated using the complex Kohn variational method combined with structure calculations using multireference configuration interaction. No resonant state of HCO crosses the ion potential close to its minimum. Several resonances at higher energies are observed. There are clear indications of avoided crossings between the resonant states. There are resonant states that are repulsive with respect to both radial coordinates, but they remain relatively unchanged in energy as a function of the bending angle. For HOC, there are a manifold of resonant states with similar shapes as the potentials of HCO. However, the resonant states of HOC are lower in energy relative to the ion and could play an important role for dissociative recombination of ${\text{HOC}}^{+}$ at low collision energies.