Electron-driven excitation and dissociation of molecules

In the collision of electrons with molecules and molecular ions, excitation and dissociation are dominated by resonant processes, where the electron becomes temporarily trapped, changing the forces felt by the nuclei. In this paper, we will outline our method for treating these collision processes, where one or more resonant states exist. We separate the problem into two steps. First we carry out ab initio electron scattering calculations at fixed internuclear geometries to determine the resonant energy surfaces and the corresponding surface of autoionization widths, using the Complex Kohn variational method. These resonance positions and widths are then used as input to a dynamics study to determine the cross section and product distributions for the dissociation or excitation process. We will present results on a number of systems, including HCCH, HCN/HNC and HCCCN as examples of dissociative attachment, and H₂O⁺ for dissociative recombination.