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EnglishThe absolute photoabsorption cross section of s-triazine has been measured between 4 and 40 eV, and is dominated by bands associated with valence states. Structure due to Rydberg excitations is both weak and irregular. Jahn-Teller interactions affect the vibronic structure observed in the Rydberg absorption bands due to excitation from the 1e00 or 6e0 orbitals. The interpretation of the experimental spectrum has been guided by transition energies and oscillator strengths, for Rydberg and valence states, calculated with the time-dependent version of density functional theory and with the coupled cluster linear response approach. The theoretical studies indicate that Rydberg/Rydberg and Rydberg/valence mixing is important.
| Titolo: | A study of the valence shell electronic states of s-triazine by photoabsorption spectroscopy and ab initio calculations | |
| Autori: | ||
| Data di pubblicazione: | 2016 | |
| Rivista: | ||
| Abstract: | The absolute photoabsorption cross section of s-triazine has been measured between 4 and 40 eV, and is dominated by bands associated with valence states. Structure due to Rydberg excitations is both weak and irregular. Jahn-Teller interactions affect the vibronic structure observed in the Rydberg absorption bands due to excitation from the 1e00 or 6e0 orbitals. The interpretation of the experimental spectrum has been guided by transition energies and oscillator strengths, for Rydberg and valence states, calculated with the time-dependent version of density functional theory and with the coupled cluster linear response approach. The theoretical studies indicate that Rydberg/Rydberg and Rydberg/valence mixing is important. | |
| Handle: | http://hdl.handle.net/11368/2881620 | |
| Digital Object Identifier (DOI): | http://dx.doi.org/10.1016/j.chemphys.2016.07.019 | |
| URL: | http://www.sciencedirect.com/science/article/pii/S0301010416304530 | |
| Appare nelle tipologie: | 1.1 Articolo in Rivista |
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| File | Descrizione | Tipologia | Licenza | |
|---|---|---|---|---|
| cp477_96.pdf | articolo principale | Documento in Versione Editoriale | Digital Rights Management non definito | Administrator Richiedi una copia |
| 1-s2.0-S0301010416304530-post print.pdf | Bozza finale post-referaggio (post-print) |  | Open Access Visualizza/Apri |
http://hdl.handle.net/11368/2881620
