Quantized non-adiabatic coupling terms to ensure diabatic potentials

A way to derive rigorous diabatic potentials from non-adiabatic coupling terms (NACTs) was suggested some time ago [M. Baer, Chem. Phys. Lett. 35 (1975) 112]. This approach could be applied only for cases when the NACTs are regular throughout configuration space. In this work a criterion is establis...

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Bibliographic Details
Published in:Chemical physics letters 2000-03, Vol.319 (5), p.489-493
Main Authors: Baer, Michael, Alijah, Alexander
Format: Article
Language:English
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Summary:A way to derive rigorous diabatic potentials from non-adiabatic coupling terms (NACTs) was suggested some time ago [M. Baer, Chem. Phys. Lett. 35 (1975) 112]. This approach could be applied only for cases when the NACTs are regular throughout configuration space. In this work a criterion is established to be fulfilled by NACTs which yields continuous and uniquely diabatic potentials defined throughout configuration space. It is found that this requirement leads to a kind of `quantization' with regard to the non-regular NACTs. A two-state model and a three-state model were considered as examples.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(00)00195-0