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  • Title: C1s and O1s photoelectron satellite spectra of CO with symmetry-dependent vibrational excitations.
    Author: Ehara M, Kuramoto K, Nakatsuji H, Hoshino M, Tanaka T, Kitajima M, Tanaka H, De Fanis A, Tamenori Y, Ueda K.
    Journal: J Chem Phys; 2006 Sep 21; 125(11):114304. PubMed ID: 16999471.
    Abstract:
    The photoelectron shake-up satellite spectra that accompany the C1s and O1s main lines of carbon monoxide have been studied by a combination of high-resolution x-ray photoelectron spectroscopy and accurate ab initio calculations. The symmetry-adapted cluster-expansion configuration-interaction general-R method satisfactorily reproduces the satellite spectra over a wide energy region, and the quantitative assignments are proposed for the 16 and 12 satellite bands for C1s and O1s spectra, respectively. Satellite peaks above the pi(-1)pi(*) transitions are mainly assigned to the Rydberg excitations accompanying the inner-shell ionization. Many shake-up states, which interact strongly with three-electron processes such as pi(-2)pi(*2) and n(-2)pi(*2), are calculated in the low-energy region, while the continuous Rydberg excitations are obtained with small intensities in the higher-energy region. The vibrational structures of low-lying shake-up states have been examined for both C1s and O1s ionizations. The vibrational structures appear in the low-lying C1s satellite states, and the symmetry-dependent angular distributions for the satellite emission have enabled the Sigma and Pi symmetries to be resolved. On the other hand, the potential curves of the low-lying O1s shake-up states are predicted to be weakly bound or repulsive.
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