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

[en] 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.

Disciplines :

Physics
Chemistry

Author, co-author :

Duflot, D.

Flament, J. P.

Walker, I. C.

Heinesch, Jacques ; Département de chimie / Spectroscopie d'électrons diffusés

Hubin-Franskin, Marie-Jeanne ; Université de Liège - ULiège > Département de chimie (sciences) > Chimie physique

Language :

English

Title :

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

Publication date :

15 January 2003

Journal title :

Journal of Chemical Physics

ISSN :

0021-9606

eISSN :

1089-7690

Publisher :

American Institute of Physics, United States - New York

Volume :

118

Issue :

Pages :

1137-1145

Peer reviewed :

Peer Reviewed verified by ORBi

Available on ORBi :

since 08 September 2021

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