The photoelectron (PE) and X-ray absorption (NEXAFS) spectra of gaseous diethynylthiophene (DET) at the C 1s and S 2p core levels are presented and discussed. The NEXAFS spectra have been obtained in the total-ion-yield mode. The ionization energies have been determined for C 1s and S 2p spectra by ¢SCF calculations, while the NEXAFS spectra, at both the C K-edge and S L-edge, have been simulated by STEX calculations. Good agreement between experiment and theory is generally observed. A strong perturbation of the electronic structure of thiophene at the R- and â-carbon atoms, induced by the two ethynyl substituents, is inferred by the analysis of the spectra.
Titolo: | Gas-Phase Photoemission Investigation of Diethynylthiophene: Experiment and Theory |
Autori: | |
Data di pubblicazione: | 2003 |
Rivista: | |
Abstract: | The photoelectron (PE) and X-ray absorption (NEXAFS) spectra of gaseous diethynylthiophene (DET) at the C 1s and S 2p core levels are presented and discussed. The NEXAFS spectra have been obtained in the total-ion-yield mode. The ionization energies have been determined for C 1s and S 2p spectra by ¢SCF calculations, while the NEXAFS spectra, at both the C K-edge and S L-edge, have been simulated by STEX calculations. Good agreement between experiment and theory is generally observed. A strong perturbation of the electronic structure of thiophene at the R- and â-carbon atoms, induced by the two ethynyl substituents, is inferred by the analysis of the spectra. |
Handle: | http://hdl.handle.net/11575/16668 |
Appare nelle tipologie: | 1.1 Articolo in rivista |