Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/354191
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dc.contributor.CRUESPUNIVERSIDADE ESTADUAL DE CAMPINASpt_BR
dc.contributor.authorunicampRichter, Wagner Eduardo-
dc.contributor.authorunicampBruns, Roy Edward-
dc.typeArtigopt_BR
dc.titleRevisiting the integrated infrared intensities and atomic polar tensors of the boron trihalidespt_BR
dc.contributor.authorRichter, Wagner E.-
dc.contributor.authorBruns, Roy E.-
dc.subjectBoropt_BR
dc.subject.otherlanguageBoronpt_BR
dc.description.abstractIntegrated infrared intensities obtained from spectra of the Pacific Northwest National Laboratory (PNNL) database are reported for BF3, BCl3 and BBr3. The BF3 and BCl3 intensities are compared with values reported much earlier whereas the asymmetric BBr3 stretching intensity is reported for the first time. Although agreement is good for the BF3 intensities, the result from the PNNL spectra for the asymmetric BCl3 stretching vibration is about three times larger than the one reported earlier. The intensities obtained from the PNNL spectra are in excellent agreement with results from QCISD/cc-pVTZ quantum chemical calculations having an rms error of only 32.9 cm(-1) or 5.9% of the average intensity. Revised experimental atomic polar tensors and GAPT charges are reported for all these moleculept_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.issued2016-
dc.date.monthofcirculationJulypt_BR
dc.language.isoengpt_BR
dc.description.volume164pt_BR
dc.description.firstpage123pt_BR
dc.description.lastpage127pt_BR
dc.rightsFechadopt_BR
dc.sourceWOSpt_BR
dc.identifier.issn1386-1425pt_BR
dc.identifier.eissn1873-3557pt_BR
dc.identifier.doi10.1016/j.saa.2016.04.013pt_BR
dc.identifier.urlhttps://www.sciencedirect.com/science/article/pii/S1386142516301743pt_BR
dc.description.sponsorshipCONSELHO NACIONAL DE DESENVOLVIMENTO CIENTÍFICO E TECNOLÓGICO - CNPQpt_BR
dc.description.sponsorshipFUNDAÇÃO DE AMPARO À PESQUISA DO ESTADO DE SÃO PAULO - FAPESPpt_BR
dc.description.sponsordocumentnumber140711/2013-9pt_BR
dc.description.sponsordocumentnumber09/09678-4pt_BR
dc.date.available2021-01-18T17:22:58Z-
dc.date.accessioned2021-01-18T17:22:58Z-
dc.description.provenanceSubmitted by Sanches Olivia (olivias@unicamp.br) on 2021-01-18T17:22:58Z No. of bitstreams: 0. Added 1 bitstream(s) on 2021-02-25T19:55:30Z : No. of bitstreams: 1 000376217800018.pdf: 2850889 bytes, checksum: 493f62e64b7c01c2161495707ed0c15f (MD5)en
dc.description.provenanceMade available in DSpace on 2021-01-18T17:22:58Z (GMT). No. of bitstreams: 0 Previous issue date: 2016en
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/354191-
dc.contributor.departmentsem informaçãopt_BR
dc.contributor.departmentDepartamento de Físico-Químicapt_BR
dc.contributor.unidadeInstituto de Químicapt_BR
dc.contributor.unidadeInstituto de Químicapt_BR
dc.subject.keywordAtomic polar tensorspt_BR
dc.subject.keywordInfrared intensitiespt_BR
dc.subject.keywordBoron trihalidespt_BR
dc.subject.keywordGAPTpt_BR
dc.subject.keywordQTAIMpt_BR
dc.identifier.source000376217800018pt_BR
dc.creator.orcid0000-0002-2019-774Xpt_BR
dc.creator.orcid0000-0002-8234-1129pt_BR
dc.type.formArtigopt_BR
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