화학공학소재연구정보센터
Journal of Physical Chemistry B, Vol.105, No.28, 6562-6569, 2001
Semiclassical surface hopping H-K propagator: Application to two-dimensional, two-surface problems
A semiclassical surface hopping Herman-Kluk (HK) propagator is developed for multisurface, multidimensional nonadiabatic problems. Its application for two-surface model problems is presented for two-dimensional collinear systems. Both noncrossing and crossing cases are investigated. The calculation on the basis of Monte Carlo method shows that the general multisurface semiclassical HK propagator method is efficient and accurate.