Gas phase near-edge X-ray absorption fine structure spectra of phenylacetylene (PA, C6H5-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 Cls 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.
High resolution NEXAFS spectroscopy study of gas-phase phenylacetylene: experiment and theory / Carravetta, V; Polzonetti, G; Iucci, G; Russo, Maria Vittoria; Paolucci, G; Barnaba, M.. - In: CHEMICAL PHYSICS LETTERS. - ISSN 0009-2614. - 288:(1998), pp. 37-46. [10.1016/S0009-2614(98)00143-2]
High resolution NEXAFS spectroscopy study of gas-phase phenylacetylene: experiment and theory
RUSSO, Maria Vittoria;
1998
Abstract
Gas phase near-edge X-ray absorption fine structure spectra of phenylacetylene (PA, C6H5-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 Cls 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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
