synchrotron radiation; threshold photoelectron spectroscopy; quantum chemical calculations; autoionisation; vibrational structure; electronic excitation; cis- and trans-1,2-C2H2FCl
Abstract :
[en] The threshold photoelectron spectra (TPES) of the two vicinal isomers of the 1,2-C2H2FCl molecule have been investigated in the 9-24 eV energy range using synchrotron radiation. Eight (for the cis-isomer) or nine (for the trans-isomer) bands have been observed and the corresponding ionization energies have been determined. The spectroscopic assignments are based on high level quantum chemical ab initio calculations for both isomers. Most of the observed spectral features could be interpreted. For both species the first three TPES bands exhibit a rich vibrational structure. Vibrational energies were determined and assignments were also supported by quantum chemical calculations of vibrational wavenumbers for these three ionic states of both isomers.
Research center :
Laboratoire de Dynamique Moléculaire
Disciplines :
Chemistry
Author, co-author :
Locht, Robert ; Université de Liège - ULiège > Département de chimie (sciences) > Laboratory for Molecular Dynamics
Dehareng, Dominique ; Université de Liège - ULiège > Centre d'ingénierie des protéines
Leyh, Bernard ; Université de Liège - ULiège > Département de chimie (sciences) > Laboratoire de dynamique moléculaire
Language :
English
Title :
The threshold photoelectron spectroscopy of the cis- and trans-1-chloro-2-fluoro-ethene isomers. An experimental and quantum chemical study.
Alternative titles :
[en] La spectroscopie de photoélectrons de seuil des isomères cis- et trans-1-chloro-2-fluoroéthène. Une étude expérimentale et quantochimique.
Publication date :
2014
Journal title :
Journal of Physics : B Atomic Molecular and Optical Physics
ISSN :
0953-4075
eISSN :
1361-6455
Publisher :
Institute of Physics, Bristol, United Kingdom
Volume :
47
Issue :
17
Pages :
175101-175012
Peer reviewed :
Peer Reviewed verified by ORBi
Funders :
DG RDT - Commission Européenne. Direction Générale de la Recherche et de l'Innovation [BE]