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B3LYP, CCSD, and QCISD geometry optimization and harmonic vibrational frequency calculations were performed on the X˜2A1 state of SO2+ and X˜1A1 state of SO 2 . Spectral simulations were carried out on the first photoelectron band of SO 2 . The geometric parameters of SO2+(X˜2A1) were obtained: Re(OS)=0.1420±0.0003nm and θe(OSO)=132.80±0.05°, in the spectral simulation.
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