| A perennial problem in quantum scattering calculations is reducing the 3N degrees of freedom (three for each atom or electron present) to a more computationally manageable number, while still retaining the information present in each degree of freedom. We present a method of extracting a folded, non-adiabatic, effective potential energy surface from Electron Nuclear Dynamics (END) trajectories; we then perform nuclear wave packet dynamics on that surface and calculate differential cross sections for two-center, one (active) electron systems. We further discuss extensions and refinements to this method. |
