Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5248
Title: Quantized non-adiabatic coupling terms to ensure diabatic potentials
Authors: Baer, Michael 
Alijah, Alexander 
Issue Date: 2000
Citation: Chemical Physics Letters. 319:5-6 (2000) 489-493
Abstract: 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.
URI: http://hdl.handle.net/10316/5248
DOI: 10.1016/S0009-2614(00)00195-0
Rights: openAccess
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais

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