Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/5081
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dc.contributor.authorBiczysko, M.-
dc.contributor.authorPoveda, L. A.-
dc.contributor.authorVarandas, A. J. C.-
dc.date.accessioned2008-09-01T15:03:37Z-
dc.date.available2008-09-01T15:03:37Z-
dc.date.issued2006en_US
dc.identifier.citationChemical Physics Letters. 424:1-3 (2006) 46-53en_US
dc.identifier.urihttp://hdl.handle.net/10316/5081-
dc.description.abstractExtensive 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.urihttp://www.sciencedirect.com/science/article/B6TFN-4JTXCT7-1/1/91c32dd8f7979a6b5c31035775b41daeen_US
dc.format.mimetypeaplication/PDFen
dc.language.isoengeng
dc.rightsopenAccesseng
dc.titleAccurate MRCI study of ground-state N2H2 potential energy surfaceen_US
dc.typearticleen_US
dc.identifier.doi10.1016/j.cplett.2006.04.073-
item.languageiso639-1en-
item.fulltextCom Texto completo-
item.grantfulltextopen-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0003-1501-3317-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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