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

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