Hall, B.2; Deumens, E.2; Ohrn, Y.2; Sabin, John R.3
1 Department of Physics, Chemistry and Pharmacy, Faculty of Science, SDU2 unknown3 Department of Physics, Chemistry and Pharmacy, Faculty of Science, SDU
A perennial problem in quantum scattering calculations is accurate theoretical treatment of low energy collisions. We propose a method of extracting a folded, nonadiabatic, 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.
Journal of Physical Chemistry a, 2014, Vol 118, Issue 33, p. 6385-6394