Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/5248
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Baer, Michael | - |
dc.contributor.author | Alijah, Alexander | - |
dc.date.accessioned | 2008-09-01T15:06:29Z | - |
dc.date.available | 2008-09-01T15:06:29Z | - |
dc.date.issued | 2000 | en_US |
dc.identifier.citation | Chemical Physics Letters. 319:5-6 (2000) 489-493 | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/5248 | - |
dc.description.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. | en_US |
dc.description.uri | http://www.sciencedirect.com/science/article/B6TFN-3YXJXVM-C/1/be4d485227ad517bf9e945a21429b505 | en_US |
dc.format.mimetype | aplication/PDF | en |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.title | Quantized non-adiabatic coupling terms to ensure diabatic potentials | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1016/S0009-2614(00)00195-0 | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.openairetype | article | - |
item.cerifentitytype | Publications | - |
item.grantfulltext | open | - |
item.fulltext | Com Texto completo | - |
item.languageiso639-1 | en | - |
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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