High resolution NEXAFS spectroscopy study of gas-phase phenylacetylene: experiment and theory

Gas phase near-edge X-ray absorption fine structure spectra of phenylacetylene (PA, C 6H 5–CCH) have been recorded at the carbon K-edge. The experimental data have been interpreted with the help of ab initio calculations: both the ionisation potentials for the C1s electrons and the theoretical C K-...

Full description

Saved in:
Bibliographic Details
Published inChemical physics letters Vol. 288; no. 1; pp. 37 - 46
Main Authors Carravetta, V., Polzonetti, G., Iucci, G., Russo, M.V., Paolucci, G., Barnaba, M.
Format Journal Article
LanguageEnglish
Published Elsevier B.V 15.05.1998
Online AccessGet full text

Cover

More Information
Summary:Gas phase near-edge X-ray absorption fine structure spectra of phenylacetylene (PA, C 6H 5–CCH) have been recorded at the carbon K-edge. The experimental data have been interpreted with the help of ab initio calculations: both the ionisation potentials for the C1s electrons and the theoretical C K-edge absorption spectra have been calculated for all the six inequivalent carbon atoms of PA. A good agreement is observed between experimental and theoretical data, allowing a detailed attribution of the various features in the measured spectrum.
ISSN:0009-2614
1873-4448
DOI:10.1016/S0009-2614(98)00143-2