Fine Theoretical Spectroscopy Using SAC-CI General-R Method: Outer- and Inner-Valence Ionization Spectra of N2O and HN3

Abstract

Abstract 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 N2O and HN3. 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 N2O 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 2Π shake-up states at the foot of the C state, 2Σ and 2Π states for the peak I. For HN3, 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 HN3 was theoretically predicted for which no experimental spectrum has been reported.