화학공학소재연구정보센터
Journal of Chemical Physics, Vol.115, No.24, 11036-11039, 2001
Significant improvement of the trajectory surface hopping method by the Zhu-Nakamura theory
By taking the three-dimensional D++H-2 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.