Electronic state spectroscopy by high-resolution vacuum ultraviolet photoabsorption, He(I) photoelectron spectroscopy and ab initio calculations of ethyl acetate

Malgorzata A. Śmialek, Marta Łabuda, Julien Guthmuller, Marie Jeanne Hubin-Franskin, Jacques Delwiche, Søren Vrønning Hoffmann, Nykola C. Jones, Nigel J. Mason, Paulo Limão-Vieira

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5 Citations (Scopus)

Abstract

The high-resolution vacuum ultraviolet photoabsorption spectrum of ethyl acetate,C4H8O2, is presented over the energy range 4.5−10.7 eV (275.5−116.0 nm). Valence and Rydberg transitionsand their associated vibronic series observed in the photoabsorption spectrum, have beenassigned in accordance with new ab initio calculations of the vertical excitation energiesand oscillator strengths. Also, the photoabsorption cross sections have been used tocalculate the photolysis lifetime of this ester in the upper stratosphere(20−50 km). Calculationshave also been carried out to determine the ionisation energies and fine structure of thelowest ionic state of ethyl acetate and are compared with a newly recorded photoelectronspectrum (from 9.5 to 16.7 eV). Vibrational structure is observed in the firstphotoelectron band of this molecule for the first time. Graphical abstract: [Figure not available: see fulltext.]

Original languageEnglish
Article number138
JournalEuropean Physical Journal D
Volume70
Issue number6
DOIs
Publication statusPublished - 1 Jun 2016

Keywords

  • DENSITY-FUNCTIONAL THEORY
  • GAS-PHASE REACTIONS
  • RATE CONSTANTS
  • VIBRATIONAL FREQUENCIES
  • VUV PHOTOABSORPTION
  • CARBONYL-COMPOUNDS

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