Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10366
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dc.contributor.authorPoveda, L. A.-
dc.contributor.authorVarandas, A. J. C.-
dc.date.accessioned2009-06-25T16:28:44Z-
dc.date.available2009-06-25T16:28:44Z-
dc.date.issued2003-10-02-
dc.identifier.citationThe Journal of Physical Chemistry A. 107:39 (2003) 7923-7930en_US
dc.identifier.issn1089-5639-
dc.identifier.urihttp://hdl.handle.net/10316/10366-
dc.description.abstractA single-valued double many-body expansion potential energy surface is reported for ground-state HN2 by fitting accurate ab initio energies that have been suitably corrected by scaling for the H−N2 and N−NH regions. The energies of 900 geometries have been calculated at the multireference configuration interaction level, using aug-cc-pVQZ basis sets of Dunning and the full valence complete active space wave function as reference. The topographical features of the novel global potential energy surface are examined in detail.en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsopenAccesseng
dc.titleAccurate Single-Valued Double Many-Body Expansion Potential Energy Surface for Ground-State HN2en_US
dc.typearticleen_US
dc.identifier.doi10.1021/jp030571o-
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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