Title :

Electronic States of Tetrahydrofurfuryl Alcohol (THFA) As Studied by VUV Spectroscopy and Ab Initio Calculations.

Author(s) :

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]
Hubin-Franskin, M.-J. [Auteur]
Delwiche, J. [Auteur]
Hoffmann, S. V. [Auteur]
Chiari, L. [Auteur]
Jones, D. B. [Auteur]
Brunger, M. J. [Auteur]
Lopes, M. C. A. [Auteur]

Journal title :

Journal of Physical Chemistry A

Pages :

epub ahead of print

Publisher :

American Chemical Society

Publication date :

2014-04-28

ISSN :

1089-5639

HAL domain(s) :

Physique [physics]/Physique [physics]/Chimie-Physique [physics.chem-ph]
Chimie/Chimie théorique et/ou physique

English abstract : [en]

: The electronic spectroscopy of isolated tetrahydrofurfuryl alcohol (THFA) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 5.0-10.8 eV energy-range, with absolute cross-section ...
Show more >: The electronic spectroscopy of isolated tetrahydrofurfuryl alcohol (THFA) in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 5.0-10.8 eV energy-range, with absolute cross-section measurements derived. The He(I) photoelectron spectrum was also collected to quantify ionization energies in the 9-16 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 and excited state of the positive ion. The good agreement between the theoretical results and the measurements allows us to quantify for the first time the electronic-state spectroscopy of THFA. The present work also considers 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

ANR Project :

Physiques et Chimie de l'Environnement Atmosphérique

Collections :

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

Source :

Harvested from HAL