Citation: Rong Shun ZHU, Jian Hua HUANG, Ke Li HAN, Guo Zhong HE. Ab Initio Study of the Reaction: H + SO₂→HO + SO[J]. Chinese Chemical Letters, ;1998, 9(2): 181-185. shu

Ab Initio Study of the Reaction: H + SO₂→HO + SO

State Key Laboratory of Molecular Reaction Dynamics, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023

Received Date: 27 October 1997

The reaction of H+SO₂-HO+SO was theoretically investigated sing ab initio MO methods, and HF/TZV(d, p) level of theory was employed to locate stationary points which were then 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 calculated geometries, frequencies, and thermochemical data were in good agreement with available experi-mental values. The IRC calculations confirmed that nonplanar HSO₂ and HOSO adducts should be more reasonable than those of planar conformation.
- Hydrogen,
- Sulfur dioxtde,
- Reaction,
- Ab initio calculation
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