Valence and Rydberg Excitations of 2,4-and 2,6-Difluorotoluene as Studied by Vacuum Ultraviolet Synchrotron Radiation and ab lnitio Calculations

A. Souza Barbosa, F. Ferreira da Silva, A. Rebelo, S. V. Hoffmann, M. H. F. Bettega, P. Limao-Vieira

Research output: Contribution to journalArticlepeer-review

Abstract

Here we report novel comprehensive investigations on the electronic state spectroscopies of isolated 2,4- and 2,6-difluorotoluene in the gas phase by high-resolution vacuum ultraviolet (VUV) photoabsorption measurements in the 4.4-10.8 eV energy range, with absolute cross-section values derived. We also present the first set of ab initio calculations (vertical energies and oscillator strengths), which we have used in the assignment of valence transitions of the difluorotoluene molecules, together with calculated ionization energies to obtain the Rydberg transitions for both molecules. The measured absolute photoabsorption cross sections have been used to estimate the photolysis lifetimes of 2,4- and 2,6-difluorotoluene in the Earth's atmosphere.
Original languageEnglish
Pages (from-to)8998-9007
Number of pages10
JournalJournal of Physical Chemistry A
Volume120
Issue number45
DOIs
Publication statusPublished - 17 Nov 2016

Keywords

  • VIBRONIC EMISSION-SPECTRUM
  • CROSS-SECTION
  • VUV PHOTOABSORPTION
  • SPECTROSCOPY
  • SO2

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