The way toward theoretical description of state-selected reactions of O+ with methane

- The reactions of O+(2D, 2P) with methane were studied by ab initio MCSCF method.
- 19 lowest electronic states were considered on the doublet potential energy surfaces.
- Scans were performed which allow visualization of the qualitative features of the reaction profile based on synoptical atom manipulation.
- Dramatic reduction of the computational effort is a clear advantage of this approach.