S 2p photoabsorption of the SF5CF3 molecule: Experiment,theory and comparison with SF6 |
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| Authors: | A Kivimäki J Álvarez-Ruiz M Coreno M Stankiewicz G Fronzoni M Stener P Decleva |
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| Institution: | 1. CNR-IOM, Laboratorio TASC, 34149 Trieste, Italy;2. Departamento de Química Láser, Instituto de Química-Física Rocasolano, Consejo Superior de Investigaciones Científicas, Serrano 119, 28006 Madrid, Spain;3. CNR-IMIP, Montelibretti, 00016 Rome, Italy;4. Instytut Fizyki im. Mariana Smoluchowskiego, Uniwersytet Jagielloński, 30-059 Kraków, Poland;5. Dipartimento di Scienze Chimiche, Università di Trieste, 34127 Trieste, Italy;6. INFM DEMOCRITOS and INSTM CRIMSON, Trieste, Italy |
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| Abstract: | The S 2p core excitation spectrum of the SF5CF3 molecule has been measured in the total ion yield mode. It resembles a lot the analogous spectrum of SF6, also recorded in this study, displaying intense transitions to the empty molecular orbitals both below and above the S 2p ionization potential (IP) and weak transitions to the Rydberg orbitals. The S 2p photoabsorption spectra of SF6 and SF5CF3 have been calculated using time-dependent density functional theory, whereby the spin–orbit coupling was included for the transitions below the S 2p IP. The agreement between experiment and theory is good for both molecules, which allows us to assign the main S 2p absorption features in SF5CF3. |
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| Keywords: | SF5CF3 SF6 S 2p photoabsorption Time-dependent density functional theory Shape resonances Rydberg excitations |
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