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Fine theoretical spectroscopy for the outer- and inner-valence ionization spectra has been presented by using the SAC-CI (symmetry adapted cluster-configuration interaction) general- R  method applied to N 2 O and HN 3 . The SAC-CI general- R  method accurately simulated the experimental spectra and the detailed assignments of the satellite peaks were proposed. The continuous peaks  I  ∼  V  of N 2 O observed by the dipole (e,2e) spectroscopy were finely reproduced. In particular, the low-lying satellites were calculated in good agreement with the experiment; two  2 Π shake-up states at the foot of the  C  state,  2 Σ and  2 Π states for the peak I. For HN 3 , new interpretation was proposed for the outer-valence region, namely, peaks 3 ∼ 5 are composed of the mixture of the single-electron main peaks and the two-electron shake-up peaks. Inner-valence ionization spectrum of HN 3  was theoretically predicted for which no experimental spectrum has been reported.

Fine Theoretical Spectroscopy Using SAC-CI General- R Method: Outer- and Inner-Valence Ionization Spectra of N 2 O and HN 3