Eur. Phys. J. D 35, 239-248 (2005)
https://doi.org/10.1140/epjd/e2005-00193-6

Ab~initio and experimental study of the K-shell spectra of s-triazine

¹ Laboratoire de Physique des Lasers, Atomes et Molécules (PhLAM), UMR CNRS 8523, Centre d'Études et de Recherches Lasers et Applications (CERLA, FR CNRS 2416), Université des Sciences et Technologies de Lille, 59655 Villeneuve d'Ascq Cedex, France
² Université de Liège, Laboratoire de Spectroscopie d'Électrons diffusés, Institut de Chimie B6c, Sart Tilman, 4000 Liège 1, Belgium

Corresponding author: ^a denis.duflot@univ-lille1.fr

Received: 21 March 2005
Revised: 19 May 2005
Published online: 26 July 2005

Abstract

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 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 doubly excited state lying below the ionisation threshold, which could be responsible for one the most intense observable bands at 405.32 eV.