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Quantum nuclear extension of electron nuclear dynamics on folded effective-potential surfaces
Benjamin Hall1, Erik Deumens, Yngve Öhrn
1Quantum Theory Project, Departments of Physics and Chemistry, University of Florida , Gainesville, Florida 32611, United States.
Abstract:
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.
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