S 2p photoabsorption of the SF5CF3 molecule: Experiment, theory and comparison with SF6

Kivimäki, A. and Alvarez Ruiz, Jesus and Coreno, M. and Stankiewicz, M. and Fronzoni, G. and Stener, M. and Decleva, P. (2010). S 2p photoabsorption of the SF5CF3 molecule: Experiment, theory and comparison with SF6. "Chemical Physics", v. 375 (n. 1); pp. 101-109. ISSN 0301-0104. https://doi.org/10.1016/j.chemphys.2010.07.031.

Description

Title: S 2p photoabsorption of the SF5CF3 molecule: Experiment, theory and comparison with SF6
Author/s:
  • Kivimäki, A.
  • Alvarez Ruiz, Jesus
  • Coreno, M.
  • Stankiewicz, M.
  • Fronzoni, G.
  • Stener, M.
  • Decleva, P.
Item Type: Article
Título de Revista/Publicación: Chemical Physics
Date: September 2010
ISSN: 0301-0104
Volume: 375
Subjects:
Faculty: Otros Centros UPM
Department: Otro
Creative Commons Licenses: Recognition - No derivative works - Non commercial

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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.

More information

Item ID: 6975
DC Identifier: http://oa.upm.es/6975/
OAI Identifier: oai:oa.upm.es:6975
DOI: 10.1016/j.chemphys.2010.07.031
Official URL: http://www.sciencedirect.com/science/journal/03010104
Deposited by: Memoria Investigacion
Deposited on: 19 May 2011 11:42
Last Modified: 20 Apr 2016 16:05
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