Theoretical study of the mechanism of H2 O+ dissociative recombination
- Author(s): Nkambule, SM
- Larson, Å
- Fonseca Dos Santos, S
- Orel, AE
- et al.
Published Web Locationhttps://doi.org/10.1103/PhysRevA.92.012708
By combining electronic structure and scattering calculations, quasidiabatic potential energy surfaces of both bound Rydberg and electronic resonant states of the water molecule are calculated at the multireference configuration-interaction level. The scattering matrix calculated at low collision energy is used to obtain explicitly all couplings elements responsible for the electronic capture to bound Rydberg states. These are used to estimate the cross section arising from the indirect mechanism of dissociative recombination. Additionally, the role of the direct capture and dissociation through the resonant states is explored using wave-packet propagation along one-dimensional slices of the multidimensional potential energy surfaces.