Abstract
The SAC (Symmetry-adapted-cluster)/SAC-CI (Symmetry-adapted-cluster configuration interaction) method is applied for studying the properties of the ground and eight low-lying excited states of SO 2. Firstly, the geometry of the ground state of SO 2 is optimized by SAC method using many different basis sets. The calculated results are in agreement with the experiments, and the conclusion suggests that the basis sets 6-311+G (2df) and cc-pVTZ are the better suitable ones for the calculation of SO 2 in the SAC method and the 3 d function plays an important role in SO 2. Then eight low-lying excited states of SO 2 are optimized at SAC-CI/cc-pVTZ level and the adiabatic excitation energies of the low-lying excited states are also got based on the energy of ground state. Comparing with the available data, the equilibrium geometries and adiabatic excitation energies are in well agreement with the experimental values. Finally, based on the equilibrium geometry of the ground state X ˜ 1 A 1 , the vertical excitation energies, transition dipole moments and oscillation strengths of the eight excited states are also got at SAC-CI/cc-pVTZ level.
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