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A comparison of results of calculations by various methods on the KVV Auger spectra of the CO molecule
Ist Teil von
Molecular physics, 1986-01, Vol.57 (1), p.161-174
Ort / Verlag
London: Taylor & Francis Group
Erscheinungsjahr
1986
Link zum Volltext
Quelle
Alma/SFX Local Collection
Beschreibungen/Notizen
Calculations on the KVV Auger spectra of the CO molecule are carried out in the framework of the discrete variational X
α
= method (DVM-X
α
) with accounting for the singlet-triplet splittings of the Auger energies. The relative reliability of various calculations approaches which are in current use is estimated, based on the comparison of corresponding results of calculations with each other, and with the experimental data for the KVV Auger spectra of the CO molecule as a test example. It is shown that the level of accuracy of the DV-X
α
method approaches that of ab initio calculations with the inclusion of configuration interactions (CI) for delocalized electronic states and is somewhat worse for the strongly localized ones.