Journal
CHEMISTRY OF HETEROCYCLIC COMPOUNDS
Volume 44, Issue 9, Pages 1101-1112Publisher
SPRINGER
DOI: 10.1007/s10593-008-0159-5
Keywords
pyrrole; selenophene; thiophene; furan; ionization; Green's function method; nonempirical quantum-chemical calculations; photoelectron spectra
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The ionization spectra of furan, pyrrole, thiophene, and selenophene have been calculated within the framework of the nonempirical quantum-chemical method with the Green's one-particle function in the approximation of the third order algebraic diagram construction [ADC(3)]. The calculated energies and the intensity of vertical transitions pertaining to the ionization of outer and inner shells are compared with the newest experimental data. The good agreement of theoretical and experimental results enabled a detailed assignment and interpretation of the observed photoelectron spectra to be carried out. Problems of disturbing the picture of orbital ionization are considered; the mechanism of formation of low-lying photoelectron satellites is explained. Certain general rules and trends of the behavior of the spectra of the systems studied are considered.
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