Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/318822
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dc.contributor.CRUESPUNIVERSIDADE DE ESTADUAL DE CAMPINASpt_BR
dc.typereview-articlept_BR
dc.titleReview of Experimental GAPT and Infrared Atomic Charges in Moleculespt_BR
dc.title.alternativeen
dc.contributor.authorRichterpt_BR
dc.contributor.authorWagner E.; Duartept_BR
dc.contributor.authorLeonardo J.; Silvapt_BR
dc.contributor.authorArnaldo F.; Brunspt_BR
dc.contributor.authorRoy E.pt_BR
unicamp.authorBruns, Roy E.] Universidade Estadual de Campinas, Brazilpt_BR
unicamp.author.external[Richter, Wagner E.pt
unicamp.author.externalDuarte, Leonardo J.pt
unicamp.author.externalSilva, Arnaldo F.pt
dc.description.abstractThis review contains experimental values of polar tensors and generalized atomic polar tensor (GAPT) charges determined since the publication of the polar tensor formulism for infrared intensity interpretation in 1961. GAPT charges, also called mean dipole moment derivatives, for 167 atoms of 67 molecules are discussed and compared with infrared charges also determined completely from experimental intensities. The importance of the charge transfer and polarization dynamic contributions to the GAPT charge are emphasized as they differentiate this charge from most theoretically calculated charges. The inclusion of these dynamic contributions is shown to be necessary to provide adequate numerical descriptions of core electron ionization energy processes. These contributions are expected to be important in studies of chemical reactivity.en
dc.description.abstractpt
dc.relation.ispartofJournal of the Brazilian Chemical Societypt_BR
dc.relation.ispartofJournal of the Brazilian Chemical Societypt_BR
dc.date.issued2016pt_BR
dc.identifier.citationJournal Of The Brazilian Chemical Society, 27, 6, p.979-. 2016.pt_BR
dc.language.isoEnglishpt_BR
dc.description.volume27pt_BR
dc.description.issuenumber6pt_BR
dc.description.firstpage979pt_BR
dc.description.lastpage991pt_BR
dc.rightsabertopt_BR
dc.sourceSciELOpt_BR
dc.identifier.issn1678-4790pt_BR
dc.identifier.idScieloS0103-50532016000600979pt_BR
dc.identifier.doi10.5935/0103-5053.20160105pt_BR
dc.identifier.urlhttp://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532016000600979pt_BR
dc.date.available2016-11-10T19:22:27Z-
dc.date.accessioned2016-11-10T19:22:27Z-
dc.description.provenanceMade available in DSpace on 2016-11-10T19:22:27Z (GMT). No. of bitstreams: 1 S0103-50532016000600979.pdf: 663612 bytes, checksum: 5c0fe00f40f662f13cfb72e0fc87a0ec (MD5) Previous issue date: 2016en
dc.identifier.urihttp://repositorio.unicamp.br/jspui/handle/REPOSIP/318822-
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