Incorporation of nonadiabatic transition into wave-packet dynamics
Journal Article
·
· Journal of Chemical Physics
- Department of Theoretical Studies, Institute for Molecular Science, Myodaiji, Okazaki 444-8585 (Japan)
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.
- OSTI ID:
- 20723155
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 14 Vol. 123; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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