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Theoretical fine spectroscopy has been performed for the valence ionization spectra of furan, pyrrole, and thiophene with the symmetry-adapted-cluster configuration-interaction general-R method. The present method described that the pi(1) state interacts with the pi(3) (-2)pi*, pi(2) (-2)pi*, and pi(2) (-1)pi(3) (-1)pi* shake-up states providing the split peaks and the outer-valence satellites, both of which are in agreement with the experiments. The intensity distributions were analyzed in detail for the inner-valence region. In particular, for furan, theoretical intensities were successfully compared with the intensity measured by the electron momentum spectroscopy. The interactions of the 3b(2) and 5a(1) states with the shake-up states were remarkable for furan and pyrrole, while the 4b(2) state of thiophene had relatively large intensity.

the journal of chemical physics

Theoretical fine spectroscopy with symmetry-adapted-cluster configuration-interaction method: Outer- and inner-valence ionization spectra of furan, pyrrole, and thiophene