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

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 pi* type states and by interaction between the C=C and C=O pi* orbitals. (C) 2003 American Institute of Physics.