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https://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: | https://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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file03dc6f8ac39d4188802fdb143987b984.pdf | 73.5 kB | Adobe PDF | View/Open |
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