Article (Scientific journals)
Ab initio and experimental study of the K-shell spectra of s-triazine
Duflot, D.; Sidhoum, K.; Flament, J. P. et al.
2005In European Physical Journal D -- Atoms, Molecules, Clusters and Optical Physics, 35 (2), p. 239-248
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Abstract :
[en] The carbon and nitrogen K-shell spectra of gaseous s-triazine have been studied using inner-shell electron energy loss spectroscopy (ISEELS) method. Ab initio Configuration Interaction calculations have been carried out in order to assign the observed bands. As in many similar molecules, both spectra are dominated by an intense pi* peak, followed by lower intensity features. At the C1s edge, the calculations show that some previous assignments made using an underestimated core ionisation energy of about 2.5 eV have to be revisited. At the nitrogen edge, the calculations predict a high intensity pi* doubly excited state lying below the ionisation threshold, which could be responsible for one the most intense observable bands at 405.32 eV.
Disciplines :
Physics
Chemistry
Author, co-author :
Duflot, D.
Sidhoum, K.
Flament, J. P.
Giuliani, A.
Heinesch, Jacques ;  Département de chimie / Spectroscopie d'électrons diffusés
Hubin-Franskin, Marie-Jeanne ;  Université de Liège - ULiège > Département de chimie (sciences) > Chimie physique
Language :
English
Title :
Ab initio and experimental study of the K-shell spectra of s-triazine
Publication date :
August 2005
Journal title :
European Physical Journal D -- Atoms, Molecules, Clusters and Optical Physics
ISSN :
1434-6060
Publisher :
Springer, Germany
Volume :
35
Issue :
2
Pages :
239-248
Peer reviewed :
Peer Reviewed verified by ORBi
Available on ORBi :
since 08 September 2021

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