Please use this identifier to cite or link to this item: https://hdl.handle.net/10316/10319
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dc.contributor.authorJimeno, P.-
dc.contributor.authorRayez, J. C.-
dc.contributor.authorAbreu, P. E.-
dc.contributor.authorVarandas, A. J. C.-
dc.date.accessioned2009-06-24T14:51:57Z-
dc.date.available2009-06-24T14:51:57Z-
dc.date.issued1997-06-26-
dc.identifier.citationThe Journal of Physical Chemistry A. 101:26 (1997) 4828-4834en_US
dc.identifier.issn1089-5639-
dc.identifier.urihttps://hdl.handle.net/10316/10319-
dc.description.abstractAs a first step toward the construction of a single-valued double many-body expansion potential energy surface for CHNO(3A), we have carried out CASSCF and CASPT2 calculations of six diatomic curves, involving a total of nine electronic states. The ab initio curves have been represented analytically using the extended Hartree−Fock approximate correlation energy model. In all cases, the semiempirical curves have been found to agree well with the available spectroscopic RKR data.en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsopenAccesseng
dc.titleToward a Single-Valued DMBE Potential Energy Surface for CHNO(3A). 1. Diatomic Fragmentsen_US
dc.typearticleen_US
dc.identifier.doi10.1021/jp9707201-
item.openairecristypehttp://purl.org/coar/resource_type/c_18cf-
item.openairetypearticle-
item.cerifentitytypePublications-
item.grantfulltextopen-
item.fulltextCom Texto completo-
item.languageiso639-1en-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.researchunitCQC - Coimbra Chemistry Centre-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.parentresearchunitFaculty of Sciences and Technology-
crisitem.author.orcid0000-0003-2393-0203-
crisitem.author.orcid0000-0003-1501-3317-
Appears in Collections:FCTUC Química - Artigos em Revistas Internacionais
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