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Título: | S 2p photoabsorption of the SF5CF3 molecule: experiment, theory and comparison with SF6 |
Autor: | Kivimäki, A.; Alvarez-Ruiz, J. CSIC; Coreno, M.; Stankiewicz, M.; Fronzoni, G.; Stener, M.; Decleva, P. | Palabras clave: | SF5CF3 SF6 S 2p photoabsorption Time-dependent density functional theory Shape resonances Rydberg excitations |
Fecha de publicación: | 5-ago-2010 | Editor: | Elsevier BV | Citación: | Chemical Physics 375: 101-109 (2010) | Resumen: | 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. © 2010 Elsevier B.V. All rights reserved. | Descripción: | 9 pags, 4 figs, 2 tabs | Versión del editor: | http://dx.doi.org/10.1016/j.chemphys.2010.07.031 | URI: | http://hdl.handle.net/10261/248970 | DOI: | 10.1016/j.chemphys.2010.07.031 | Identificadores: | doi: 10.1016/j.chemphys.2010.07.031 issn: 0301-0104 |
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