Title :

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

Author(s) :

Giuliani, A. [Auteur]
Synchrotron SOLEIL [SSOLEIL]
Limão-Vieira, Paulo [Auteur]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]
Duflot, D. [Auteur]
Laboratoire de Physique des Lasers, Atomes et Molécules - UMR 8523 [PhLAM]
Milosavljevic, A. R. [Auteur]
Marinkovic, B. P. [Auteur]
Hoffmann, S. V. [Auteur]
Mason, N. J. [Auteur]
Delwiche, J. [Auteur]
Hubin-Franskin, M.-J. [Auteur]

Journal title :

The European Physical Journal D : Atomic, molecular, optical and plasma physics

Pages :

97-108

Publisher :

EDP Sciences

Publication date :

2009-01

ISSN :

1434-6060

English keyword(s) :

Ab initio calculations
Photoelectron spectra
Rydberg states
Vacuum ultraviolet spectra

HAL domain(s) :

Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]

English abstract : [en]

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. ...
Show more >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.Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

Collections :

• Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM) - UMR 8523

Source :

Harvested from HAL