화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.118, No.33, 6385-6394, 2014
Quantum Nuclear Extension of Electron Nuclear Dynamics on Folded Effective-Potential Surfaces
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.