Inner shell excitation, ionization and fragmentation of pyrimidine

The inner shell excitation and ionisation of pyrimidine have been studied at the carbon K edge by near-edge X ray absorption fine structure (NEXAFS) and X ray photoelectron (XPS) spectroscopies. The theoretical predictions of density functional theory (DFT) provide a satisfactory assignment of the complex spectra of this polyatomic molecule. The fragmentation following the C(1s-1)À* excitation has been investigated by resonant Auger electron-ion coincidence spectroscopy, which allows a site and state selective study.