An efficient algorithm for solving the vibronic coupling problem

The two state coupling problem in wave mechanics is solved in discretized form using the sign changes in the Sturm sequence of the Hamiltonian λ-determinant. The numerical algorithm is simple and fast; precision and accuracy can be separately controlled. The method is applied to the vibronic couplin...

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Bibliographic Details
Published in:Journal of computational physics 1987-05, Vol.70 (1), p.218-231
Main Author: Lawley, K.P
Format: Article
Language:English
Subjects:
Atomic and molecular physics
Exact sciences and technology
Molecular properties and interactions with photons
Molecular spectra
Physics
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Summary:The two state coupling problem in wave mechanics is solved in discretized form using the sign changes in the Sturm sequence of the Hamiltonian λ-determinant. The numerical algorithm is simple and fast; precision and accuracy can be separately controlled. The method is applied to the vibronic coupling problem in a diatomic (two closed channels) and the evolution of the adiabatic vibronic levels from the uncoupled (diabatic) states is demonstrated as a function of the strength of coupling. The method can be used for any symmetric pentadiagonal band matrix eigenvalue problem.
ISSN:0021-9991
1090-2716
DOI:10.1016/0021-9991(87)90011-8