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Valence ionization spectra of 4π-electron molecules with low-lying satellites involving n–π* and π–π* transitionsĀ§

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The valence ionization spectra up to 25–30eV 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 −1 π -1 π* and n -2 π* states and the outermost satellites are lower than the π -2 π* state of butadiene. However, their intensities are very small, since they do not effectively interact with the main peaks. The π -2 π* 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 15–16eV and the continuous shake-up states were obtained in the region higher than∼18eV.
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Document Type: Research Article

Affiliations: 1: Department of Synthetic Chemistry and Biological Chemistry, Graduate School of Engineering, Kyoto University, Katsura, Nishikyou-ku, Kyoto 615-8510, Japan 2: Fukui Institute for Fundamental Chemistry, Kyoto University, 34-4 Takano Nishihirakicho, Sakyo-ku, Kyoto 606-8103, Japan

Publication date: 01 January 2006

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