| Ab Initio Study of the Excited State Decomposition Reactions of Monothioformic Acid |
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| 引用本文： | Xiao Guang XIE, Huai CAO, (Modem Biological Center,Yunnan University Kunndng 650091)Xian Jun BI, (Department of Chemistry,Yunnan Normal University Kunming 650092)Shu Shan DAI (Department of Chemistry,Yunnan University Kunndng 650091). Ab Initio Study of the Excited State Decomposition Reactions of Monothioformic Acid[J]. 中国化学快报, 1998, 0(5) |
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| 作者姓名： | Xiao Guang XIE Huai CAO (Modem Biological Center Yunnan University Kunndng 650091)Xian Jun BI (Department of Chemistry Yunnan Normal University Kunming 650092)Shu Shan DAI (Department of Chemistry Yunnan University Kunndng 650091) |
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| 作者单位： | Xiao Guang XIE; Huai CAO; (Modem Biological Center，Yunnan University Kunndng 650091)Xian Jun BI; (Department of Chemistry，Yunnan Normal University Kunming 650092)Shu Shan DAI (Department of Chemistry，Yunnan University Kunndng 650091) |
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| 摘 要： | IntroductionTherehasbeenconsiderableinterestinrecentyearsinthetheoreticalstudyofthemonothioformicacid1ed.However,mostofthemhaveconcentIatedontheelectronicproperties,isomerizationandintramolecularhydrogenshiftreactionsoftheacid,andstudiesonitschemicalreactionshaverarelybeenrepofted.Recently,wereportedonthetheoreticalstudyofthegroundstateunimolecularpyrolysisofmonothioforndcacid,andtheresultsshowedthathightemperatureisneededforitsgroundstatedecompositionreactions.Asapotentialinterstellarcompoun…
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Ab Initio Study of the Excited State Decomposition Reactions ofMonothioformic Acid |
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| Xiao Guang XIE, Huai CAO,. Ab Initio Study of the Excited State Decomposition Reactions ofMonothioformic Acid[J]. Chinese Chemical Letters, 1998, 0(5) |
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| Authors: | Xiao Guang XIE Huai CAO |
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| Abstract: | The possible excited state decomposition reactions (dehydrogensulfidation, dehydration,and dehydrogenation) of the four tautomers of monothiofondc acid have been investigated by abinitio methods with 6-31G basis sets at the CIS level. The activation energies of the four excitedstate reactions are 42.57, 42.49, 56.90, 47.73 kcal/mol, and are respectively lower than that of theground states by 24.52, 24.98, 27.28, and 21. 10 kcal/mol. |
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| Keywords: | monothioformic acid excited state decomposition reaction ab initio |
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