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Ab initio calculations of the ionization spectrum of SO2

The ionization spectrum of sulfur dioxide has been successfully studied by using the symmetry-adapted-cluster configuration-interaction (SAC-CI) general-R and SD-R methods and the basis set correlation-consistent polarized valence triple-zeta (cc-pVTZ). The SAC-CI general-R method reproduces the experimental spectrum well for both the main peaks and the satellite peaks of ionization spectrum of SO2. The sequence of ionic states corresponding to main peaks of SO2 has been re-determined according to the SAC-CI conclusions and it is reordered as X̄2A1, Ã2B2, B̄2A2, C̄2B1, D̄2A1, Ē2B2 and F̄2A1. Besides, the equilibrium structures and adiabatic ionization potentials (AIPs) of ionic states of main peaks of SO2 are calculated by using the SAC-CI SD-R method.