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题名: Density Functional Calculation of the Inner-Shell Spectra for two stable Enol Tautomers: Acetylacetone and Malonaldehyde
作者: Chong, D. P.;Hu, Ching-Han
贡献者: 化學系
日期: 1998-06
上传时间: 2012-05-03T06:16:26Z
出版者: Elsevier
摘要: In this paper we report results from our theoretical studies on two P-diketones which exist as stable enol tautomers: acetylacetone and malonaldehyde. We found that density functional theory (DFT) with Becke's exchange functional and Perdew's correlation functional can accurately predict the core-electron binding energies (CEBEs) of both molecules. The oxygen 1s --> pi* inner-shell excitation spectra (ISES) of both tautomers have also been studied using our DFT procedure. The CEBEs for the corresponding carbons and oxygens of the C=O and C-OH groups of malonaldehyde are larger than those of acetylacetone, The first term values corresponding to a core-hole on the carbonyl oxygen were found to be larger than those with a core-hole on the enol oxygen. The observation indicates that the effect of a core-hole in the proximity of pi*: orbital has a stronger effect on increasing the electron affinity of the core-ionized cation.
關聯: J. Elect. Spectr. Rel. Phenom., 94(1-2): 181-185
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