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- W2142603641 abstract "The valence ionization spectra up to 25–30 eV of the 4π-electron molecules, butadiene, acrolein, glyoxal, methylenecyclopropene and methylenecyclopropane were investigated by the SAC-CI method. Accurate theoretical assignments of the spectra were given and further the natures of the low-lying satellites were examined. Acrolein and glyoxal have the low-lying satellites of n−1π-1π* and n-2π* states and the outermost satellites are lower than the π-2π* state of butadiene. However, their intensities are very small, since they do not effectively interact with the main peaks. The π-2π* state of methylenecyclopropene with constrained π-conjugation was calculated to be much higher than that of butadiene, though the first IP is lower. In these spectra, some split peaks were calculated at 15–16 eV and the continuous shake-up states were obtained in the region higher than ∼18 eV." @default.
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- W2142603641 date "2006-03-10" @default.
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- W2142603641 title "Valence ionization spectra of 4π-electron molecules with low-lying satellites involving n–π* and π–π* transitions" @default.
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- W2142603641 doi "https://doi.org/10.1080/00268970500417861" @default.
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