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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.titleQuantum theory of atoms in molecules/charge-charge flux-dipole flux models for fundamental vibrational intensity changes on H-bond formation of water and hydrogen fluoridept_BR
dc.contributor.authorSilva, A. F.-
dc.contributor.authorBruns, R. E.-
dc.contributor.authorTerrabuio, L. A.-
dc.contributor.authorHaiduke, R. L. A.-
dc.contributor.authorRichter, W. E.-
dc.subjectAnálise espectralpt_BR
dc.subjectCCFDF (Modelo carga-fluxo de carga-fluxo de Dipolo)pt_BR
dc.subject.otherlanguageSpectrum analysispt_BR
dc.subject.otherlanguageCCFDFpt_BR
dc.description.abstractThe Quantum Theory of Atoms In Molecules/Charge-Charge Flux-Dipole Flux (QTAIM/CCFDF) model has been used to investigate the electronic structure variations associated with intensity changes on dimerization for the vibrations of the water and hydrogen fluoride dimers as well as in the water-hydrogen fluoride complex. QCISD/cc-pVTZ wave functions applied in the QTAIM/CCFDF model accurately provide the fundamental band intensities of water and its dimer predicting symmetric and antisymmetric stretching intensity increases for the donor unit of 159 and 47 km mol(-1) on H-bond formation compared with the experimental values of 141 and 53 km mol(-1). The symmetric stretching of the proton donor water in the dimer has intensity contributions parallel and perpendicular to its C-2v axis. The largest calculated increase of 107 km mol(-1) is perpendicular to this axis and owes to equilibrium atomic charge displacements on vibration. Charge flux decreases occurring parallel and perpendicular to this axis result in 42 and 40 km mol(-1) total intensity increases for the symmetric and antisymmetric stretches, respectively. These decreases in charge flux result in intensity enhancements because of the interaction contributions to the intensities between charge flux and the other quantities. Even though dipole flux contributions are much smaller than the charge and charge flux ones in both monomer and dimer water they are important for calculating the total intensity values for their stretching vibrations since the charge-charge flux interaction term cancels the charge and charge flux contributions. The QTAIM/CCFDF hydrogen-bonded stretching intensity strengthening of 321 km mol(-1) on HF dimerization and 592 km mol(-1) on HF: H2O complexation can essentially be explained by charge, charge flux and their interaction cross term. Atomic contributions to the intensities are also calculated. The bridge hydrogen atomic contributions alone explain 145, 237, and 574 km mol(-1) of the H-bond stretching intensity enhancements for the water and HF dimers and their heterodimer compared with total increments of 149, 321, and 592 km mol(-1), respectivelypt_BR
dc.relation.ispartofJournal of chemical physicspt_BR
dc.relation.ispartofabbreviationJ. chem. phys.pt_BR
dc.publisher.cityMelville, NYpt_BR
dc.publisher.countryEstados Unidospt_BR
dc.publisherAIP Publishingpt_BR
dc.date.issued2014-
dc.date.monthofcirculationFeb.pt_BR
dc.language.isoengpt_BR
dc.description.volume140pt_BR
dc.description.issuenumber8pt_BR
dc.rightsFechadopt_BR
dc.sourceWOSpt_BR
dc.identifier.issn0021-9606pt_BR
dc.identifier.eissn1089-7690pt_BR
dc.identifier.doi10.1063/1.4865938pt_BR
dc.identifier.urlhttps://aip.scitation.org/doi/10.1063/1.4865938pt_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.sponsordocumentnumber140916/2011-3; 140711/2013-9pt_BR
dc.description.sponsordocumentnumber2011/02807-3; 2010/18743-1; 2009/09678-1pt_BR
dc.date.available2020-10-13T19:18:35Z-
dc.date.accessioned2020-10-13T19:18:35Z-
dc.description.provenanceSubmitted by Cintia Oliveira de Moura (cintiaom@unicamp.br) on 2020-10-13T19:18:35Z No. of bitstreams: 0. Added 1 bitstream(s) on 2021-02-16T16:52:25Z : No. of bitstreams: 1 000332485900029.pdf: 877857 bytes, checksum: 5908b1bb66399921a3ba49235e4fecee (MD5)en
dc.description.provenanceMade available in DSpace on 2020-10-13T19:18:35Z (GMT). No. of bitstreams: 0 Previous issue date: 2014en
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/350943-
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.identifier.source000332485900029pt_BR
dc.creator.orcid0000-0002-2019-774Xpt_BR
dc.creator.orcid0000-0002-8234-1129pt_BR
dc.type.formArtigopt_BR
dc.identifier.articleid084306pt_BR
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