Article (Scientific journals)
The Vacuum UV Photoabsorption Spectroscopy of the Trans-dichloroethylene (1,2-ClHC=CClH) in the 5-20 eV range. Experiment and Theory.
Locht, Robert; Dehareng, Dominique; Leyh, Bernard
2020In Journal of Quantitative Spectroscopy and Radiative Transfer, 251, p. 107048
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Keywords :
Vacuum UV photoabsorption; Synchrotron Radiation; Quantum Chemical Calculations; Electronic and vibrational transitions; Valence and Rydberg states; trans-1,2-C2H2Cl2
Abstract :
[en] This paper investigates in detail the vacuum UV photoabsorption spectrum of trans-1,2-C2H2Cl2 in the 5-20 eV range using synchrotron radiation. Quantum chemical calculations are applied to the electronic transitions. Particular attention has been paid to the 2au()→2bg(*) transition included in the broad band observed at 6.30 eV. The Rydberg 2au()→R3s transition is presumably observed at 6.27 eV. Below 6.0 eV the structure(s) are assigned to →σ* transition(s). The abundantly structured spectrum observed between 7.0 eV and 12.0 eV has been analyzed in terms of vibronic transitions to ns- ( =0.844) and nd/4f- ( =0.03/0.011) Rydberg states, converging to the 2au-1 ionization continuum, to two series of np- ( = 0.66 and 0.40) states converging to the 5ag-1 continuum, to ns- ( =0.983) and nd- ( = –0.06) states converging to the 4bu-1 continuum and to two np-type ( = 0.51 and 0.26) series converging to the 1bg-1 continuum. These data are complemented by an analysis of the vibrational structure of the individual Rydberg states. Comparisons with previously reported values are provided. Several other spectral features Table S2 (see Supplementary Material) in the 12-20 eV range are tentatively assigned to transitions to Rydberg states converging to higher ionic excited states of trans-1,2-C2H2Cl2. Assignments of the vibrational structure of some of these transitions are also proposed.
Disciplines :
Chemistry
Author, co-author :
Locht, Robert  ;  Université de Liège - ULiège > Département de chimie (sciences) > MolSys Research Unit Laboratory of Molecular Dynamics
Dehareng, Dominique;  University of Liège-ULiège > Department of Live Sciences > Protein Engeneering Center
Leyh, Bernard  ;  Université de Liège - ULiège > Département de chimie (sciences) > MoSys Research Unit Laboratoire de dynamique moléculaire
Language :
English
Title :
The Vacuum UV Photoabsorption Spectroscopy of the Trans-dichloroethylene (1,2-ClHC=CClH) in the 5-20 eV range. Experiment and Theory.
Alternative titles :
[fr] La spectroscopie de photoabsorption UV sous vide du Trans-dichloroethylene (1,2-ClHC=CClH) dans le domaine de 5-20 eV. Expérience et Théorie.
Publication date :
2020
Journal title :
Journal of Quantitative Spectroscopy and Radiative Transfer
ISSN :
0022-4073
Publisher :
Elsevier, Amsterdam, Netherlands
Volume :
251
Pages :
107048
Peer reviewed :
Peer Reviewed verified by ORBi
Name of the research project :
Eu-TMR and I3 programs, Belgian Science Policy (IAP P6/9)
Funders :
BELSPO - SPP Politique scientifique - Service Public Fédéral de Programmation Politique scientifique
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