引用本文:
Xiao Guang XIE, Huai CAO, Xian Jun BI, Shu Shan DAI. Ab Initio Study of the Excited State Decomposition Reactions ofMonothioformic Acid[J]. Chinese Chemical Letters,
1998, 9(5): 459-461.
Citation: Xiao Guang XIE, Huai CAO, Xian Jun BI, Shu Shan DAI. Ab Initio Study of the Excited State Decomposition Reactions ofMonothioformic Acid[J]. Chinese Chemical Letters, 1998, 9(5): 459-461.
Citation: Xiao Guang XIE, Huai CAO, Xian Jun BI, Shu Shan DAI. Ab Initio Study of the Excited State Decomposition Reactions ofMonothioformic Acid[J]. Chinese Chemical Letters, 1998, 9(5): 459-461.
Ab Initio Study of the Excited State Decomposition Reactions ofMonothioformic Acid
摘要:
The possible excited state decomposition reactions (dehydrogensulfidation, dehydration, and dehydrogenation) of the four tautomers of monothioformic acid have been investigated by ab initio methods with 6-31G** basis sets at the CIS level. The activation energies of the four excited state reactions are 42.57,42.49,56.90,47.73 kcal/mol, and are respectively lower than that of the ground states by 24.52,24.98, 27.28,and 21.10 kcal/mol.
English
Ab Initio Study of the Excited State Decomposition Reactions ofMonothioformic Acid
Abstract:
The possible excited state decomposition reactions (dehydrogensulfidation, dehydration, and dehydrogenation) of the four tautomers of monothioformic acid have been investigated by ab initio methods with 6-31G** basis sets at the CIS level. The activation energies of the four excited state reactions are 42.57,42.49,56.90,47.73 kcal/mol, and are respectively lower than that of the ground states by 24.52,24.98, 27.28,and 21.10 kcal/mol.
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Key words:
- monothioformic acid
- / excited state
- / decomposition reaction
- / ab initio
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