Please use this identifier to cite or link to this item: http://repositorio.unicamp.br/jspui/handle/REPOSIP/98221
Type: Artigo de periódico
Title: A Semiempirical Ham/3 Study Of Core-electron Binding Energies For Uracil Its Related Molecules
Author: Takahata Y.
Abstract: The 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.
Editor: 
Rights: fechado
Identifier DOI: 10.1016/0166-1280(87)85029-7
Address: http://www.scopus.com/inward/record.url?eid=2-s2.0-0013081317&partnerID=40&md5=918be925d466233b1e3ed68089199355
Date Issue: 1987
Appears in Collections:Unicamp - Artigos e Outros Documentos

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