We investigate the valence electronic properties in the gas phase of the indene molecule, which is one of the simplest polycyclic aromatic hydrocarbons, with photoemission spectroscopy using synchrotron light and through first-principles calculations using a many-body perturbation theory GW approach. We found an excellent agreement between theory and experiment. This allows us to assign to the peaks appearing in the photoemission spectrum the calculated molecular orbitals
Umari, P., Castellarin Cudia, C., Feyer, V., Di Santo, G., Borghetti, P., Sangaletti, L. E., Stenuit, G., Goldoni, A., Valence electronic structure of the indene molecule: Experiment vs. GW calculations, <<PHYSICA STATUS SOLIDI B-BASIC RESEARCH>>, 2011; 248 (4): 960-963. [doi:10.1002/pssb.201046169] [http://hdl.handle.net/10807/10476]
Valence electronic structure of the indene molecule: Experiment vs. GW calculations
Borghetti, Patrizia;Sangaletti, Luigi Ermenegildo;
2011
Abstract
We investigate the valence electronic properties in the gas phase of the indene molecule, which is one of the simplest polycyclic aromatic hydrocarbons, with photoemission spectroscopy using synchrotron light and through first-principles calculations using a many-body perturbation theory GW approach. We found an excellent agreement between theory and experiment. This allows us to assign to the peaks appearing in the photoemission spectrum the calculated molecular orbitals
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