2003
DOI: 10.1063/1.1606441
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Core shell excitation of furan at the O1s and C1s edges: An experimental and ab initio study

Abstract: The K-shell spectra of gaseous furan have been measured using the inner-shell electron energy loss spectroscopy (ISEELS) method at the carbon and oxygen thresholds. Large-scale ab initio configuration interaction calculations have been carried out in order to help in the assignments of the observed bands. The spectra are close to previous low resolution ones obtained using ISEELS in the gas phase and photoabsorption with the synchrotron radiation in gaseous and condensed phases. The presence of a new feature l… Show more

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Cited by 28 publications
(31 citation statements)
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“…Our TIY of furan measured at the O 1s edge (figure 1) shows the same features (A-C) below the O 1s threshold as was observed in the electron energy loss spectrum (EELS) of Duflot et al [8]. Based on ab initio calculations, the authors assigned the feature A to the O 1s → 1π * (3b 1 ) transition, the feature B to Rydberg excitations and the feature C to the σ * (C-O) and σ * (C-C) resonances that overlap much weaker Rydberg excitations.…”
Section: Furansupporting
confidence: 61%
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“…Our TIY of furan measured at the O 1s edge (figure 1) shows the same features (A-C) below the O 1s threshold as was observed in the electron energy loss spectrum (EELS) of Duflot et al [8]. Based on ab initio calculations, the authors assigned the feature A to the O 1s → 1π * (3b 1 ) transition, the feature B to Rydberg excitations and the feature C to the σ * (C-O) and σ * (C-C) resonances that overlap much weaker Rydberg excitations.…”
Section: Furansupporting
confidence: 61%
“…[8]. The feature D appears in both of them -it was assigned to the σ * (C-C) resonance in [8] -but the intensity ratio D:C is close to one in figure 1, whereas it is about 1:2 in the EELS. Note that the resonance D is an example of a so-called shape resonance, which can be understood as an excitation to an empty molecular orbital embedded in the ionization continuum.…”
Section: Furanmentioning
confidence: 99%
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“…The spectra of Fig. 4 show two particularly clear and intense resonance peaks at nominal (uncalibrated) photon energies of ~533 eV and 538 eV that can be identified, on the basis of previous studies of furan in the gas phase [16,17], as associated with π * and σ * O-C final state resonances, respectively. Closer inspection of the lower energy feature, however, shows that at normal incidence, when the peak is small, it occurs at an energy of 532.4 eV, whereas at grazing incidence, when it is large, its energy is 533.4 eV.…”
Section: Nexafsmentioning
confidence: 93%
“…This indicates that pyrrole is somehow different from isoelectronic furan, whose shoulder region can be more accurately reproduced by electronic structure calculations. 40 Thus there must be some other cause for the peak intensity. We ruled out the possibility of pyrrole-pyrrole self interactions by examining the nonbonded dimer, consisting of two weakly interacting pyrroles.…”
Section: Resultsmentioning
confidence: 99%