Incorporation of nonadiabatic transition into wave-packet dynamics.
Nonadiabatic wave-packet dynamics is factorized into purely adiabatic propagation and instantaneous localized nonadiabatic transition. A general formula is derived for the quantum-mechanical local nonadiabatic operator which is implemented within the framework of the R-matrix method. The operator can be used for incorporating the nonadiabatic transition in semiclassical wave-packet dynamics.
Mil'nikov
Gennady V
GV
Department of Theoretical Studies, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan. gena@ims.ac.jp
Zou
Shiyang
S
Nakamura
Hiroki
H