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Comment on the relation between the nonadiabatic coupling and the complex intersection of potential energy curvesSimple relations are discussed that provide a correspondence between the complex intersection of two potential surfaces and the nonadiabatic coupling matrix element between those surfaces. These are key quantities in semiclassical and quantum-mechanical theories of collision-induced electronic transitions. Within the two-state approximation, the complex intersection is shown to be directly related to the location and magnitude of the peak in the nonadiabatic coupling. Two cases have been considered: (1) the avoided crossing between two potential surfaces, and (2) the spin-orbit interaction due to a 2P halogen atom. Comparisons are made between the results of the two-state model and the results of ab initio quantum chemical calculations.
Document ID
19770068766
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
Authors
Jaffe, R. L.
(NASA Ames Research Center Moffett Field, Calif., United States)
Date Acquired
August 9, 2013
Publication Date
July 15, 1977
Publication Information
Publication: Chemical Physics
Volume: 23
Subject Category
Nuclear And High-Energy Physics
Accession Number
77A51618
Distribution Limits
Public
Copyright
Other

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