Please use this identifier to cite or link to this item:
https://hdl.handle.net/10316/5281
DC Field | Value | Language |
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dc.contributor.author | Varandas, A. J. C. | - |
dc.contributor.author | Abreu, P. E. | - |
dc.date.accessioned | 2008-09-01T15:07:03Z | - |
dc.date.available | 2008-09-01T15:07:03Z | - |
dc.date.issued | 1998 | en_US |
dc.identifier.citation | Chemical Physics Letters. 293:3-4 (1998) 261-269 | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/5281 | - |
dc.description.abstract | We have carried out a test dynamics study of the prototype exchange reaction by running quasi-classical trajectories [`]on-the-fly' using ab initio correlated energies which have been previously corrected semiempirically by the double many-body expansion plus scaling of the external correlation method to account for size-limitations of the one-electron basis set and configuration interaction expansion. The method is general and gives results in agreement with conventional trajectory calculations carried out on the accurate double many-body expansion potential energy surface for . | en_US |
dc.description.uri | http://www.sciencedirect.com/science/article/B6TFN-3TMXFBP-36/1/45bacabb60b7ebd99f52248f9162ef0d | en_US |
dc.format.mimetype | aplication/PDF | en |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.title | Quasi-ab initio dynamics: a test trajectory study of the reaction using energies and gradients based on scaling of the external correlation | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1016/S0009-2614(98)00755-6 | - |
item.fulltext | Com Texto completo | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.grantfulltext | open | - |
item.languageiso639-1 | en | - |
item.openairetype | article | - |
item.cerifentitytype | Publications | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0003-1501-3317 | - |
crisitem.author.orcid | 0000-0003-2393-0203 | - |
Appears in Collections: | FCTUC Química - Artigos em Revistas Internacionais |
Files in This Item:
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file7d804a422cf444248205edcf20a39d00.pdf | 242.89 kB | Adobe PDF | View/Open |
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