Abstraction and exchange mechanisms for the D2+NH3+ reaction at hyperthermal collision energies

Minimal Electron Nuclear Dynamics theory is applied to D-2+NH3+ reaction at collision energies from 6 to 16 eV in the center-of-mass frame. This method for direct nonadiabatic dynamics describes the electrons with a family of complex determinantal wave functions in terms of nonorthogonal spin orbitals and treats the nuclei as classical particles. There are no geometrical constraints imposed on this six-atom system. Emphasis is put on the details of the abstraction and exchange reaction mechanisms for ground-state reactants. Comparisons are made to recent molecular-beam experiments. (C) 2002 American Institute of Physics.