Significant improvement of the trajectory surface hopping method by the Zhu–Nakamura theory

By taking the three-dimensional D++H2 reaction system, the trajectory surface hopping method based on the Zhu–Nakamura theory is demonstrated to work much better than the old one and to be very promising to treat high-dimensional electronically nonadiabatic processes. The difference between the new and old survives even at high initial vibrational states and high energies.