Title :

A combined experimental and theoretical study of the lowest-lying valence, Rydberg and ionic electronic states of 2,4,6-trichloroanisole

Author(s) :

Kumar, S. [Auteur]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]
Duflot, Denis [Auteur correspondant]
Physico-Chimie Moléculaire Théorique [PCMT]
Hoffmann, S.V. [Auteur]
Centre for Storage Ring Facilities [Aarhus] [ISA]
Jones, N.C. [Auteur]
Centre for Storage Ring Facilities [Aarhus] [ISA]
Bolognesi, P. [Auteur]
Istituto di Struttura della Materia [CNR-ISM]
Carlini, L. [Auteur]
Istituto di Struttura della Materia [CNR-ISM]
Richter, R. [Auteur]
Elettra Sincrotrone Trieste
Avaldi, L. [Auteur]
Istituto di Struttura della Materia [CNR-ISM]
Brunger, M.J. [Auteur]
Limão-Vieira, P. [Auteur correspondant]
Centro de Física e Investigação Tecnológica [Lisboa] [CEFITEC]

Journal title :

Journal of Quantitative Spectroscopy and Radiative Transfer

Pages :

107751

Publisher :

Elsevier

Publication date :

2021-05-20

ISSN :

0022-4073

HAL domain(s) :

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

English abstract : [en]

We investigate for the first time the gas-phase lowest-lying valence, Rydberg and ionic electronic states of 2,4,6-trichloroanisole (TCA) using synchrotron radiation for photoabsorption and photoelectron spec- troscopy. ...
Show more >We investigate for the first time the gas-phase lowest-lying valence, Rydberg and ionic electronic states of 2,4,6-trichloroanisole (TCA) using synchrotron radiation for photoabsorption and photoelectron spec- troscopy. The high-resolution vacuum ultraviolet photoabsorption spectrum, in the 4.0–10.8 eV energy- range, has been measured with absolute photoabsorption cross-sections and, thanks to novel ab initio calculations of the vertical energies and oscillator strengths, an assignment of the electronic transitions is comprehensively reported. The assignment of weak vibrational features in the absorption bands of TCA reveal that the ring and C–Cl stretching modes are mainly active. In the photoelectron spectrum the lowest 18 ionic bands, between 8 and 30 eV, have been observed and assigned using the first set of calculated valence and outer valence vertical ionisation energies. Finally, the measured absolute photoabsorption cross sections have also been used to estimate the photolysis lifetime of TCA in the upper stratosphere (20–50 km).Show less >

Language :

Anglais

Peer reviewed article :

Oui

Audience :

Internationale

Popular science :

Non

ANR Project :

Physiques et Chimie de l'Environnement Atmosphérique
ULNE

Collections :

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

Source :

Harvested from HAL