引用本文:
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.
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.
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.
Ab Initio Study of the Reaction: H + SO2→HO + SO
摘要:
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.
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关键词:
- Hydrogen
- / Sulfur dioxtde
- / Reaction
- / Ab initio calculation
English
Ab Initio Study of the Reaction: H + SO2→HO + SO
Abstract:
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.
-
Key words:
- Hydrogen
- / Sulfur dioxtde
- / Reaction
- / Ab initio calculation
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