Utilize este identificador para referenciar este registo:
https://hdl.handle.net/10316/5081
Campo DC | Valor | Idioma |
---|---|---|
dc.contributor.author | Biczysko, M. | - |
dc.contributor.author | Poveda, L. A. | - |
dc.contributor.author | Varandas, A. J. C. | - |
dc.date.accessioned | 2008-09-01T15:03:37Z | - |
dc.date.available | 2008-09-01T15:03:37Z | - |
dc.date.issued | 2006 | en_US |
dc.identifier.citation | Chemical Physics Letters. 424:1-3 (2006) 46-53 | en_US |
dc.identifier.uri | https://hdl.handle.net/10316/5081 | - |
dc.description.abstract | Extensive ab initio calculations have been performed to determine the energy, geometry and vibrational frequencies of all stationary points of the N2H2 ground-state potential energy surface. The geometries of trans-, cis- and iso-minima as well as transition states are reported at the MCSCF/aug-cc-pVQZ level, while the relative energetics is established by single point MRCI/aug-cc-pVQZ calculations including the Davidson size-consistency correction. The data is useful for modeling a single-sheeted global potential energy surface for the title system. | en_US |
dc.description.uri | http://www.sciencedirect.com/science/article/B6TFN-4JTXCT7-1/1/91c32dd8f7979a6b5c31035775b41dae | en_US |
dc.format.mimetype | aplication/PDF | en |
dc.language.iso | eng | eng |
dc.rights | openAccess | eng |
dc.title | Accurate MRCI study of ground-state N2H2 potential energy surface | en_US |
dc.type | article | en_US |
dc.identifier.doi | 10.1016/j.cplett.2006.04.073 | - |
item.fulltext | Com Texto completo | - |
item.grantfulltext | open | - |
item.languageiso639-1 | en | - |
item.cerifentitytype | Publications | - |
item.openairetype | article | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
crisitem.author.researchunit | CQC - Coimbra Chemistry Centre | - |
crisitem.author.parentresearchunit | Faculty of Sciences and Technology | - |
crisitem.author.orcid | 0000-0003-1501-3317 | - |
Aparece nas coleções: | FCTUC Química - Artigos em Revistas Internacionais |
Ficheiros deste registo:
Ficheiro | Descrição | Tamanho | Formato | |
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file327fb8e8882d47129abd7dba2eced226.pdf | 248.33 kB | Adobe PDF | Ver/Abrir |
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