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Electronic states of neutral and ionized tetrahydrofuran studied by VUV spectroscopy and ab initio calculations |
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| Authors: | A?Giuliani P?Lim?o-Vieira D?Duflot A R?Milosavljevic B P?Marinkovic S V?Hoffmann N?Mason J?Delwiche M-J?Hubin-Franskin |
| Institution: | 1.DISCO beamline, Synchrotron Soleil, L’Orme des Merisiers, Saint-Aubin,Gif-sur-Yvette,France;2.Cepia, Institut National de la Recherche Agronomique (INRA),Nantes Cedex 3,France;3.Laboratório de Colis?es Atómicas e Moleculares, CEFITEC, Departamento de Física,Universidade Nova de Lisboa,Caparica,Portugal;4.Centre of Molecular and Optical Sciences, Department of Physics and Astronomy,The Open University,Milton Keynes,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,Villeneuve d’Ascq Cedex,France;6.Laboratory for atomic collision processes, Institute of Physics,Belgrade,Serbia;7.Institute for Storage Ring Facilities, University of Aarhus,Aarhus C,Denmark;8.Laboratoire de Spectroscopie d’électrons Diffusés, Université de Liège, Institut de Chimie-Bat. B6c,Liège,Belgium |
| 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. Electronic supplementary material Supplementary Online Material |
| Keywords: | PACS" target="_blank">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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