A Semiempirical Ham/3 Study Of Core-electron Binding Energies For Uracil Its Related Molecules

dc.creatorTakahata Y.
dc.date1987
dc.date2015-06-30T13:40:59Z
dc.date2015-11-26T14:37:01Z
dc.date2015-06-30T13:40:59Z
dc.date2015-11-26T14:37:01Z
dc.date.accessioned2018-03-28T21:41:10Z
dc.date.available2018-03-28T21:41:10Z
dc.identifier
dc.identifierJournal Of Molecular Structure: Theochem. , v. 150, n. 3-4, p. 309 - 317, 1987.
dc.identifier1661280
dc.identifier10.1016/0166-1280(87)85029-7
dc.identifierhttp://www.scopus.com/inward/record.url?eid=2-s2.0-0013081317&partnerID=40&md5=918be925d466233b1e3ed68089199355
dc.identifierhttp://www.repositorio.unicamp.br/handle/REPOSIP/98221
dc.identifierhttp://repositorio.unicamp.br/jspui/handle/REPOSIP/98221
dc.identifier2-s2.0-0013081317
dc.identifier.urihttp://repositorioslatinoamericanos.uchile.cl/handle/2250/1248977
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
dc.descriptionThe semiempirical HAM/3 molecular orbital method is used to calculate core-electron binding energies of common pyrimidine bases and some of their aza analogs. Average percent difference (error) is found to be 0.91 ± 0.12% which is substantially smaller than the error obtained from ab initio calculations with the application of Koopmans' theorem. HAM/3 chemical shifts are as good as those of ab initio direct hole state calculations reported in the literature. The molecular charge distributions calculated by HAM/3 agree fairly well with those of experiment and other theoretical methods. A large error in the HAM/3 core-electron binding energy of carbon in a CH3 group has been detected. © 1987.
dc.description150
dc.description3-4
dc.description309
dc.description317
dc.descriptionCapes-12900-13-3; CAPES; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior
dc.descriptionCoordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)
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dc.languageen
dc.publisher
dc.relationJournal of Molecular Structure: THEOCHEM
dc.rightsfechado
dc.sourceScopus
dc.titleA Semiempirical Ham/3 Study Of Core-electron Binding Energies For Uracil Its Related Molecules
dc.typeArtículos de revistas


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