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The European Physical Journal D

, Volume 51, Issue 1, pp 97–108 | Cite as

Electronic states of neutral and ionized tetrahydrofuran studied by VUV spectroscopy and ab initio calculations

  • A. GiulianiEmail author
  • P. Limão-Vieira
  • D. Duflot
  • A. R. Milosavljevic
  • B. P. Marinkovic
  • S. V. Hoffmann
  • N. Mason
  • J. Delwiche
  • M.-J. Hubin-Franskin
Spectroscopy and Radiation Damage of Biomolecules

Abstract

The electronic spectroscopy of isolated tetrahydrofuran (THF) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 5.8–10.6 eV with absolute cross-section measurements derived. In addition, an electron energy loss spectrum was recorded at 100 eV and 10° over the 5–11.4 eV range. The He(I) photoelectron spectrum was also collected to quantify ionisation energies in the 9–16.1 eV spectral region. These experiments are supported by the first high-level ab initio calculations performed on the excited states of the neutral molecule and on the ground state of the positive ion. The excellent agreement between the theoretical results and the measurements allows us to solve several discrepancies concerning the electronic state spectroscopy of THF. The present work reconsiders the question of the lowest energy conformers of the molecule and its population distribution at room temperature.

PACS

33.20.Ni Vacuum ultraviolet spectra 33.60.+q Photoelectron spectra 32.80.Ee Rydberg states 31.15.A- Ab initio calculations 

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Copyright information

© EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2008

Authors and Affiliations

  • A. Giuliani
    • 1
    • 2
    Email author
  • P. Limão-Vieira
    • 3
    • 4
  • D. Duflot
    • 5
  • A. R. Milosavljevic
    • 6
  • B. P. Marinkovic
    • 6
  • S. V. Hoffmann
    • 7
  • N. Mason
    • 4
  • J. Delwiche
    • 8
  • M.-J. Hubin-Franskin
    • 8
  1. 1.DISCO beamline, Synchrotron Soleil, L’Orme des Merisiers, Saint-AubinGif-sur-YvetteFrance
  2. 2.Cepia, Institut National de la Recherche Agronomique (INRA)Nantes Cedex 3France
  3. 3.Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de FísicaUniversidade Nova de LisboaCaparicaPortugal
  4. 4.Centre of Molecular and Optical Sciences, Department of Physics and AstronomyThe Open UniversityMilton KeynesUK
  5. 5.Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM), UMR CNRS 8523, Centre d’Études et de Recherches Lasers et Applications (CERLA, FR CNRS 2416), Université des Sciences et Technologies de LilleVilleneuve d’Ascq CedexFrance
  6. 6.Laboratory for atomic collision processes, Institute of PhysicsBelgradeSerbia
  7. 7.Institute for Storage Ring Facilities, University of AarhusAarhus CDenmark
  8. 8.Laboratoire de Spectroscopie d’Électrons Diffusés, Université de Liège, Institut de Chimie-Bât. B6cLiègeBelgium

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