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Keywords:

  • wave packet;
  • sattering;
  • electron nuclear dynamics

Abstract

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 nonadiabatic, multiply-valued potential-energy surface from electron nuclear dynamics (Deumens et al., Rev Mod Phys, 1994, 66, 917) trajectories; we then perform nuclear wave packet dynamics on that surface and calculate differential cross sections for two-center, one-active-electron systems. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2012