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dc.contributor.CRUESPUniversidade Estadual de Campinaspt_BR
dc.typeArtigo de periódicopt_BR
dc.titleCCSD study of anharmonic Raman cross sections of fundamental, overtone, and combination transitionspt_BR
dc.contributor.authorVidal, LNpt_BR
dc.contributor.authorVazquez, PAMpt_BR
unicamp.author.emaillnvidal@utfpr.edu.brpt_BR
unicamp.authorVidal, Luciano N. Fed Technol Univ Parana, Dept Quim & Biol, BR-80060000 Curitiba, Parana, Brazilpt_BR
unicamp.authorVazquez, Pedro A. M. Univ Estadual Campinas, Inst Chem, Dept Quim Fis, Campinas, SP, Brazilpt_BR
dc.subjectRaman spectroscopypt_BR
dc.subjectspectral absolute intensitiespt_BR
dc.subjectanharmonic effectspt_BR
dc.subjectcontact transformation theorypt_BR
dc.subjectCCSDpt_BR
dc.subjectCCSD(T)pt_BR
dc.subject.wosLinear-response Theorypt_BR
dc.subject.wosFrequency-dependent Polarizabilitiespt_BR
dc.subject.wosDispersion Coefficientspt_BR
dc.subject.wosPolyatomic-moleculespt_BR
dc.subject.wosWave-functionspt_BR
dc.subject.wosIntensitiespt_BR
dc.subject.wosSpectrapt_BR
dc.subject.wosBandpt_BR
dc.subject.wosH2opt_BR
dc.subject.wosD2opt_BR
dc.description.abstractA methodology is presented for the study of fundamental, combination, and overtone Raman transitions, including a treatment based on the contact transformation theory for the mechanical anharmonicity from the cubic potential energy terms. The results obtained for acetylene and its deutered isotopologues show that anharmonicity effects on the Raman intensities can be very strong, particularly in the second-order transitions. On average, these effects vary from 6.4 to 11.6% for fundamental transitions, from 26.8 to 36.0% for combinations, and from 56.3 to 86.6% for the overtones. Quantitative agreement of the calculated fundamental Raman cross sections with experiment was achieved. For combinations, it was determined that only semiquantitative agreement was achieved, while the computed overtone cross sections overestimated the experimental values. (c) 2012 Wiley Periodicals, Inc.pt
dc.relation.ispartofInternational Journal Of Quantum Chemistrypt_BR
dc.relation.ispartofabbreviationInt. J. Quantum Chem.pt_BR
dc.publisher.cityHobokenpt_BR
dc.publisher.countryEUApt_BR
dc.publisherWiley-blackwellpt_BR
dc.date.issued2012pt_BR
dc.date.monthofcirculationOCT 5pt_BR
dc.identifier.citationInternational Journal Of Quantum Chemistry. Wiley-blackwell, v. 112, n. 19, n. 3205, n. 3215, 2012.pt_BR
dc.language.isoenpt_BR
dc.description.volume112pt_BR
dc.description.issuenumber19pt_BR
dc.description.issuespecialSIpt_BR
dc.description.firstpage3205pt_BR
dc.description.lastpage3215pt_BR
dc.rightsfechadopt_BR
dc.rights.licensehttp://olabout.wiley.com/WileyCDA/Section/id-406071.htmlpt_BR
dc.sourceWeb of Sciencept_BR
dc.identifier.issn0020-7608pt_BR
dc.identifier.wosidWOS:000308090300012pt_BR
dc.identifier.doi10.1002/qua.24144pt_BR
dc.description.sponsorshipConselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)pt_BR
dc.description.sponsorship1Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)pt_BR
dc.date.available2014-08-01T18:24:50Z
dc.date.available2015-11-26T17:03:41Z-
dc.date.accessioned2014-08-01T18:24:50Z
dc.date.accessioned2015-11-26T17:03:41Z-
dc.description.provenanceMade available in DSpace on 2014-08-01T18:24:50Z (GMT). No. of bitstreams: 0 Previous issue date: 2012en
dc.description.provenanceMade available in DSpace on 2015-11-26T17:03:41Z (GMT). No. of bitstreams: 2 WOS000308090300012.pdf: 247298 bytes, checksum: c881b0fa026001fa204202b1f3b35503 (MD5) WOS000308090300012.pdf.txt: 49162 bytes, checksum: eea1682abba6132444a6dc0f8772488a (MD5) Previous issue date: 2012en
dc.identifier.urihttp://www.repositorio.unicamp.br/jspui/handle/REPOSIP/78536
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/78536-
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