Valence and Rydberg excitations of 2-fluorotoluene in the 4.4–10.8 eV photoabsorption energy region

P. A. S. Randi, S. Kumar, A. I. Lozano, M. H. F. Bettega, S. V. Hoffmann, N. C. Jones, A. Souza Barbosa, P. Limão-Vieira

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Abstract

The electronic state spectroscopy of 2-fluorotoluene in the gas phase has been investigated for the first time using high-resolution vacuum ultraviolet photoabsorption experiments in the 4.4–10.8 eV energy-range, with absolute cross-section measurements obtained. Additionally, we also present a novel set of ab initio calculations (vertical excitation energies and oscillator strengths) at two different levels of theory, equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) and time-dependent density functional theory (TD-DFT). These are used in the assignment of valence, mix valence-Rydberg and Rydberg transitions, with the associated vibronic series analysed. The measured absolute photoabsorption cross-sections have been used to calculate the photolysis lifetime of 2-fluorotoluene in the Earth's atmosphere.

Original languageEnglish
Article number108597
Number of pages10
JournalJournal of Quantitative Spectroscopy and Radiative Transfer
Volume303
DOIs
Publication statusPublished - Jul 2023

Keywords

  • 2-fluorotoluene
  • Ab initio calculations
  • CHF
  • electronic excitation
  • Photoabsorption
  • Rydberg series
  • Synchrotron radiation
  • Vibrational excitation

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