https://doi.org/10.1140/epjd/e2008-00154-7
Electronic states of neutral and ionized tetrahydrofuran studied by VUV spectroscopy and ab initio calculations*
1
DISCO beamline, Synchrotron Soleil, L'Orme des Merisiers, Saint-Aubin, 91192 Gif-sur-Yvette, France
2
Cepia, Institut National de la Recherche Agronomique (INRA), BP 71627, 44316 Nantes Cedex 3, France
3
Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Universidade Nova de Lisboa, 2829-516 Caparica, Portugal
4
Centre of Molecular and Optical Sciences, Department of Physics and Astronomy, The Open University, Walton Hall, Milton Keynes, MK7 6AA, UK
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 Lille, 59655 Villeneuve d'Ascq Cedex, France
6
Laboratory for atomic collision processes, Institute of Physics, Pregrevica 118, Belgrade, 11080, Serbia
7
Institute for Storage Ring Facilities, University of Aarhus, Ny Munkegade, 8000, Aarhus C, Denmark
8
Laboratoire de Spectroscopie d'Électrons Diffusés, Université de Liège, Institut de Chimie-Bât. B6c, 4000 Liège, Belgium
Corresponding author: a alexandre.giuliani@synchrotron-soleil.fr
Received:
15
January
2008
Revised:
13
May
2008
Published online:
6
August
2008
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. 31.15.A- Ab initio calculations
PACS: 33.20.Ni – Vacuum ultraviolet spectra / 33.60.+q – Photoelectron spectra / 32.80.Ee – Rydberg states
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2008
