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Unified Semiclassical Theory for the Nonadiabatic Transition
Author(s) -
Zhu Chaoyuan
Publication year - 2003
Publication title -
journal of the chinese chemical society
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.329
H-Index - 45
eISSN - 2192-6549
pISSN - 0009-4536
DOI - 10.1002/jccs.200300109
Subject(s) - semiclassical physics , diabatic , adiabatic process , chemistry , transition state theory , surface hopping , quantum mechanics , trajectory , transition state , classical mechanics , physics , quantum , reaction rate constant , kinetics , biochemistry , catalysis
Unified semiclassical theory for general two‐state nonadiabatic transition is discussed by demonstrating an important quantity that represents a type of nonadiabatic transition. This quantity is essentially defined by the rotation angle which determines transformation between diabatic and adiabatic representation, and it runs from unity to infinity continuously. The unified semiclassical formula is numerically demonstrated, especially in the high energy range where the transition probability is sensitive to the type of nonadiabatic transition. The present semiclassical theory can be incorporated with the framework of the Tully's fewest‐switches trajectory surface hopping method to deal with nonadiabatic transitions in multi‐dimensional systems.