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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.
Rights: fechado
Identifier DOI: 10.1016/0166-1280(87)85029-7
Date Issue: 1987
Appears in Collections:Unicamp - Artigos e Outros Documentos

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