title: Incorporation of nonadiabatic transition into wave-packet dynamics.
abstract: 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.
authors.affiliation: Department of Theoretical Studies, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan. gena@ims.ac.jp
authors.forename: Gennady V
authors.initials: GV
authors.lastname: Mil'nikov
authors.forename: Shiyang
authors.initials: S
authors.lastname: Zou
authors.forename: Hiroki
authors.initials: H
authors.lastname: Nakamura