Title :

Toluene Valence and Rydberg Excitations as Studied by ab initio Calculations and Vacuum Ultraviolet (VUV) Synchrotron Radiation

Author(s) :

Serralheiro, C. [Auteur]
Centro de Engenharia Mecânica e Sustentabilidade de Recursos [MEtRICS]
Duflot, Denis [Auteur]
Physico-Chimie Moléculaire Théorique [PCMT]
Ferreira da Silva, F. [Auteur]
Hoffmann, Søren V. [Auteur]
Department of Physics and Astronomy [Aarhus]
Jones, Nykola [Auteur]
Department of Physics and Astronomy [Aarhus]
Mason, Nicholas J [Auteur]
School of Physical Sciences [Milton Keynes]
Mendes, B [Auteur]
Limão-Vieira, Paulo [Auteur]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]

Journal title :

Journal of Physical Chemistry A

Pages :

9059

Publisher :

American Chemical Society

Publication date :

2015-08-05

ISSN :

1089-5639

HAL domain(s) :

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

English abstract : [en]

The electronic spectroscopy of isolated toluene in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 4.0–10.8 eV energy range, with absolute cross-section measurements derived. ...
Show more >The electronic spectroscopy of isolated toluene in the gas phase has been investigated using high-resolution photoabsorption spectroscopy in the 4.0–10.8 eV energy range, with absolute cross-section measurements derived. We present the first set of ab initio calculations (vertical energies and oscillator strengths), which we use in the assignment of valence and Rydberg transitions of the toluene molecule. The spectrum reveals several new features not previously reported in the literature, with particular relevance to 7.989 and 8.958 eV, which are here tentatively assigned to the π*(17a′) ← σ(15a′) and 1π*(10a″) ← 1π(14a′) transitions, respectively. The measured absolute photoabsorption cross sections have been used to calculate the photolysis lifetime of toluene in the upper stratosphere (20–50 km).Show less >

Language :

Anglais

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