Core shell excitation of 2-propenal (acrolein) at the O 1s and C 1s edges: An experimental and ab initio study - Archive ouverte HAL Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Physics Année : 2003

Core shell excitation of 2-propenal (acrolein) at the O 1s and C 1s edges: An experimental and ab initio study

Résumé

The carbon and oxygen K-shell spectra of gaseous 2-propenal (acrolein) have been measured using the inner-shell electron energy loss spectroscopy method. Large scale ab initio configuration interaction calculations have been carried out to enable firm assignments of the observed bands. The overall shapes of the spectra are similar to previous low resolution monolayer and multilayer phases NEXAFS spectra recorded by photoabsorption of synchrotron radiation, but the spectral bands are much better resolved than the earlier ones. The spectra are dominated by excitation of π* type states and by interaction between the C=C and C=O π* orbitals.
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Dates et versions

hal-00880737 , version 1 (06-11-2013)

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D. Duflot, J.-P. Flament, I. C. Walker, J. Heinesch, M.-J. Hubin-Franskin. Core shell excitation of 2-propenal (acrolein) at the O 1s and C 1s edges: An experimental and ab initio study. Journal of Chemical Physics, 2003, 118, pp.1137-1145. ⟨10.1063/1.1527924⟩. ⟨hal-00880737⟩
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