Incorporation of nonadiabatic transition into wave-packet dynamics |
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| Authors: | Mil'nikov Gennady V Zou Shiyang Nakamura Hiroki |
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| Affiliation: | Department of Theoretical Studies, Institute for Molecular Science, Myodaiji, Okazaki 444-8585, Japan. gena@ims.ac.jp |
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| 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. |
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