From force fields to dynamics: classical and quantal paths.

@article{Truhlar1990FromFF,
  title={From force fields to dynamics: classical and quantal paths.},
  author={Donald G. Truhlar and Mark S. Gordon},
  journal={Science},
  year={1990},
  volume={249 4968},
  pages={491-8}
}
Reaction path methods provide a powerful tool for bridging the gap between electronic structure and chemical dynamics. Classical mechanical reaction paths may usually be understood in terms of the force field in the vicinity of a minimum energy path (MEP). When there is a significant component of hydrogenic motion along the MEP and a barrier much higher… CONTINUE READING