Ab initio and experimental study of the K-shell spectra of 2,5-dihydrofuran

The K-shell spectra of gaseous 2,5-dihydrofuran at the carbon and oxygen thresholds are reported for the first time. They have been measured using the inner-shell electron energy loss spectroscopy (ISEELS) method. Ab initio Configuration Interaction calculations have been carried out to assign the o...

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Bibliographic Details
Published in:Chemical physics 2005-04, Vol.310 (1), p.67-75
Main Authors: Duflot, D., Flament, J.-P., Giuliani, A., Heinesch, J., Hubin-Franskin, M.-J.
Format: Article
Language:English
Subjects:
Chemical Physics
Physics
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Summary:The K-shell spectra of gaseous 2,5-dihydrofuran at the carbon and oxygen thresholds are reported for the first time. They have been measured using the inner-shell electron energy loss spectroscopy (ISEELS) method. Ab initio Configuration Interaction calculations have been carried out to assign the observed bands. The O1s spectrum is similar to that of tetrahydrofuran and the assignments of the bands are close to those obtained in the case of furan, excepting the furan first π* band. At the C1s edge, the spectrum differs from the furan case, because of the different chemical environment of one of the non-equivalent carbon atoms: due to the presence of hydrogen atoms out of the carbon–oxygen ring plane, several Rydberg core excited states have an important valence character, leading to large intensities in the experimental spectrum.
ISSN:0301-0104
DOI:10.1016/j.chemphys.2004.10.007