The Auger spectroscopy of pyrimidine and halogen-substituted pyrimidines.
The C 1s and N 1s Auger spectra of pyrimidine, 2-chloropyrimidine, and 5-bromopyrimidine have been measured in an electron impact experiment at 1000 eV. In the case of the halogen-substituted pyrimidines, also the Cl 2p and Br 3d Auger spectra have been recorded. We have thoroughly analyzed and interpreted all the Auger spectra recorded here with the aid of accurate Green's function calculations with a large basis set. The spectra are extremely complex with thousands of states contributing and almost no single-state feature even near the double ionization threshold. Besides reproducing and explaining with great detail nearly all the main spectral features observed, the calculations have successfully unraveled the interplay among the different C 1s core hole chemical shifts in each molecule and how this affects some fingerprinting details in the composite C 1s Auger spectra.
Storchi
L
L
Dipartimento di Chimica, Universita di Perugia and CNR I.S.T.M., Via Elce di Sotto 8, 06123 Perugia, Italy.
Tarantelli
F
F
Veronesi
S
S
Bolognesi
P
P
Fainelli
E
E
Avaldi
L
L
D002244:Carbon / Q000737:chemistry; D054879:Halogenation; D009584:Nitrogen / Q000737:chemistry; D011743:Pyrimidines / Q000737:chemistry*; D013057:Spectrum Analysis
D011743:Pyrimidines; D002244:Carbon; C030986:pyrimidine; D009584:Nitrogen