Please use this identifier to cite or link to this item: http://hdl.handle.net/10316/10467
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dc.contributor.authorPeña-Gallego, A.-
dc.contributor.authorAbreu, P. E.-
dc.contributor.authorVarandas, A. J. C.-
dc.date.accessioned2009-07-02T10:35:19Z-
dc.date.available2009-07-02T10:35:19Z-
dc.date.issued2000-07-20-
dc.identifier.citationThe Journal of Physical Chemistry A. 104:26 (2000) 6241-6246en_US
dc.identifier.issn1089-5639-
dc.identifier.urihttp://hdl.handle.net/10316/10467-
dc.description.abstractThe first lowest 2Π and 2Σ+ states of OCl, as well as the 1Σ+ and 3Σ+ states of HCl, have been calculated at the ab initio MRCI level, and modeled semiempirically using the extended Hartree−Fock approximate correlation energy method. Spectroscopic RKR data and accurate ab initio energies have been used to obtain the model parameters. The vibrational levels of those states have also been calculated, and found to be in good agreement with existing spectroscopic data for the ground electronic states of the title diatomic molecules.en_US
dc.language.isoengen_US
dc.publisherAmerican Chemical Societyen_US
dc.rightsopenAccesseng
dc.titleMRCI Calculation, Scaling of the External Correlation, and Modeling of Potential Energy Curves for HCl and OClen_US
dc.typearticleen_US
dc.identifier.doi10.1021/jp994036t-
item.grantfulltextopen-
item.fulltextCom Texto completo-
item.languageiso639-1en-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.deptFaculty of Sciences and Technology-
crisitem.author.parentdeptUniversity of Coimbra-
crisitem.author.parentdeptUniversity of Coimbra-
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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