摘要
The reaction of H+ SO2→HO + SO was theoretically investigated sing ab initio MOmethods, and HF/TZV (d, p) level of theory was employed to locate stationary points which werethen characterized by calculation of the vibrational frequencies. Energies were estimated at the optimized geometries using MP2/TZV (d, p) calculations. The results show that the caIculated geometries- frequencies. and thermochemical data were in good agreement with available experi-mental values. The IRC calculations confirmed that nonplanar HSO2 and HOSO adducts shouldbe more reasonable than those of planar conformation.
The reaction of H+ SO2→HO + SO was theoretically investigated sing ab initio MOmethods, and HF/TZV (d, p) level of theory was employed to locate stationary points which werethen characterized by calculation of the vibrational frequencies. Energies were estimated at the optimized geometries using MP2/TZV (d, p) calculations. The results show that the caIculated geometries- frequencies. and thermochemical data were in good agreement with available experi-mental values. The IRC calculations confirmed that nonplanar HSO2 and HOSO adducts shouldbe more reasonable than those of planar conformation.
