Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/342816
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dc.contributor.CRUESPUNIVERSIDADE ESTADUAL DE CAMPINASpt_BR
dc.contributor.authorunicampDuarte, Leonardo José-
dc.typeArtigopt_BR
dc.titleQuantum chemical intensity determinations of overlapped gas phase infrared bandspt_BR
dc.contributor.authorDuarte, L.J.-
dc.contributor.authorRichter, W.E.-
dc.contributor.authorSilva, A.F.-
dc.contributor.authorBruns, R.E.-
dc.subjectHidrocarbonetospt_BR
dc.subjectQuímica quânticapt_BR
dc.subject.otherlanguageHydrocarbonspt_BR
dc.subject.otherlanguageQuantum chemistrypt_BR
dc.description.abstractThe largest source of experimental error in determining gas phase fundamental infrared intensities arises from the separation of overlapped bands. Quantum chemical calculations at the QCISD/cc-pVTZ and QCISD/aug-cc-pVTZ levels were carried out on four simple hydrocarbons and the fluoro- and chloromethanes with the aim of accurate overlapped band separation. Fundamental vibrational intensity results were compared with individual empirical intensity estimates reported for overlapped band systems. Root mean square differences of 3.7 km mol−1 are found between the experimental and QCISD/cc-pVTZ values for nine overlapped bands of the hydrocarbons and 11.8 km mol−1 for the QCISD/aug-cc-pVTZ values for 12 overlapped bands of the fluoro- and chloromethanes. These values correspond to 14% and 18% of the average hydrocarbon and halomethane intensity values. Previous experimental separation errors were estimated to be quite larger, between 20% and 50%. As quantum calculations are continuously being refined one can expect more accurate band separation results in the futurept_BR
dc.relation.ispartofSpectrochimica acta part A: molecular and biomolecular spectroscopypt_BR
dc.relation.ispartofabbreviationSpectroc. acta pt. A: molec. biomolec. spectr.pt_BR
dc.publisher.cityAmsterdampt_BR
dc.publisher.countryPaíses Baixospt_BR
dc.publisherElsevierpt_BR
dc.date.issued2020-
dc.date.monthofcirculationApr.pt_BR
dc.language.isoengpt_BR
dc.description.volume230pt_BR
dc.rightsFechadopt_BR
dc.sourceSCOPUSpt_BR
dc.identifier.issn1386-1425pt_BR
dc.identifier.eissn1873-3557pt_BR
dc.identifier.doi10.1016/j.saa.2020.118067pt_BR
dc.identifier.urlhttps://www.sciencedirect.com/science/article/pii/S1386142520300445pt_BR
dc.date.available2020-06-05T20:40:43Z-
dc.date.accessioned2020-06-05T20:40:43Z-
dc.description.provenanceSubmitted by Cintia Oliveira de Moura (cintiaom@unicamp.br) on 2020-06-05T20:40:43Z No. of bitstreams: 0. Added 1 bitstream(s) on 2020-09-03T11:55:53Z : No. of bitstreams: 1 2-s2.0-85077916108.pdf: 381789 bytes, checksum: edec93a124f9eb19a3a4ba17bc788c37 (MD5)en
dc.description.provenanceMade available in DSpace on 2020-06-05T20:40:43Z (GMT). No. of bitstreams: 0 Previous issue date: 2020en
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/342816-
dc.contributor.unidadeInstituto de Químicapt_BR
dc.subject.keywordHydrocarbon refiningpt_BR
dc.subject.keywordFluoro- and chloromethanespt_BR
dc.identifier.source2-s2.0-85077916108pt_BR
dc.type.formArtigopt_BR
dc.identifier.articleid118067pt_BR
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