Toluene Valence and Rydberg Excitations as Studied by ab initio Calculations and Vacuum Ultraviolet (VUV) Synchrotron Radiation

C. Serralheiro, Denis Duflot, F. Ferreira Da Silva, Soren Vronning Hoffmann, Nycola C. Jones, Nigel J. Mason, Benilde Mendes, P. Limão-Vieira

Research output: Contribution to journalArticlepeer-review

10 Citations (Scopus)

Abstract

The electronic spectroscopy of isolated toluene in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 4.0-10.8 eV energy range, with absolute cross-section measurements derived. We present the first set of ab initio calculations (vertical energies and oscillator strengths), which we use in the assignment of valence and Rydberg transitions of the toluene molecule. The spectrum reveals several new features not previously reported in the literature, with particular relevance to 7.989 and 8.958 eV, which are here tentatively assigned to the π∗(17a′) ← σ(15a′) and 1π∗(10a″) ← 1π(14a′) transitions, respectively. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of toluene in the upper stratosphere (20-50 km). (Graph Presented).

Original languageEnglish
Pages (from-to)9059-9069
Number of pages11
JournalJournal of Physical Chemistry A
Volume119
Issue number34
DOIs
Publication statusPublished - 27 Aug 2015

Keywords

  • ABSORPTION CROSS-SECTIONS
  • GAUSSIAN-BASIS SETS
  • EXCITED-STATE
  • SPECTROSCOPY
  • SPECTRA
  • UV
  • BENZENE
  • PHOTOABSORPTION
  • TRANSITION
  • OXIDATION

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