Hannover 2010 – wissenschaftliches Programm
A 26.1: Hauptvortrag
Freitag, 12. März 2010, 10:30–11:00, B 302
Electron-initiated Chemistry — Slim Chourou1, Valery Ngassam1, Asa Larson2, and •Ann Orel1 — 1University of California, Davis, CA, USA — 2Stockholm University, Stockholm, Sweden
Electron collisions with molecules and molecular ions that lead to dissociation play a key role in a number of environments, since they produce the radicals and molecular fragments that initiate and drive the relevant chemistries. These processes are dominated by resonances, that is, where the electron temporarily attaches to the molecule and change the forces felt between its atoms leading to a large coupling between the electron interaction with the target and the nuclear dynamics of the target. In our calculations, 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 CF+ for dissociative recombination.