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- W2044592011 abstract "The x-ray photoionization spectra of large saturated hydrocarbons have been investigated by means of one-particle Green’s function calculations. These spectra saturate overall rather quickly to their asymptotic form with increasing system size. The results obtained indicate a severe breakdown of the molecular orbital picture of ionization above a binding energy threshold of about 23 eV, for n-alkane chains ranging from n-propane to n-nonane, or cycloalkane compounds such as cyclobutane, cyclopentane, and cyclohexane. In spite of the fast multiplication of satellite solutions, shake-up lines remain confined above that threshold, as a result of the delocalization properties of one-electron canonical states. The ring closure is shown to emphasize the dispersion of photoionization intensity into satellites. Conformational changes, on the other hand, have only marginal effects on the convoluted correlation bands." @default.
- W2044592011 created "2016-06-24" @default.
- W2044592011 creator A5046520250 @default.
- W2044592011 creator A5051994059 @default.
- W2044592011 date "1996-11-01" @default.
- W2044592011 modified "2023-09-23" @default.
- W2044592011 title "Evidence for a partial breakdown of the molecular orbital picture in the ionization spectra of large saturated hydrocarbons" @default.
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- W2044592011 doi "https://doi.org/10.1063/1.472585" @default.
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