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|Type:||Artigo de periódico|
|Title:||A Semiempirical Ham/3 Study Of Core-electron Binding Energies For Uracil Its Related Molecules|
|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.|
|Appears in Collections:||Unicamp - Artigos e Outros Documentos|
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