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Unimolecular pyrolysis mechanisms of monothioformic and dithioformic acids. An ab initio study and evaluation of rate constant
Huang, JH; Han, KL; Zhu, RS; He, GZ; Lou, NQ
刊名JOURNAL OF PHYSICAL CHEMISTRY A
1998-03-12
102期:11页:2044-2049
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Physics
英文摘要Calculations at both the SCF and MP2 levels including electron correlation effects on both the geometries and energies of different stationary points encountered along the decomposition pathways for thioformic acids are reported. Four conformers of monothioformic acid and two conformers of dithioformic acids have been investigated using ab initio electronic structure calculations with a series of basis sets. Results show that the keto tautomer of monothioformic acid, HC(:O)SH is the more stable form with respect to the thioketo tautomer, HC(:S)OH, Furthermore, all of the trans isomers of monothioformic and dithioformic acids are slightly more stable in energy,oy than the corresponding cis isomers, which are in agreement with experimental results, Rice-Ramsperger-Kassel-Marcus (RRKM) calculations of the unimolecular rate constants for pyrolysis of these acids are carried out.
语种英语
WOS记录号WOS:000072622400022
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被引频次:11[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138116
专题中国科学院大连化学物理研究所
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
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Huang, JH,Han, KL,Zhu, RS,et al. Unimolecular pyrolysis mechanisms of monothioformic and dithioformic acids. An ab initio study and evaluation of rate constant[J]. JOURNAL OF PHYSICAL CHEMISTRY A,1998,102(11):2044-2049.
APA Huang, JH,Han, KL,Zhu, RS,He, GZ,&Lou, NQ.(1998).Unimolecular pyrolysis mechanisms of monothioformic and dithioformic acids. An ab initio study and evaluation of rate constant.JOURNAL OF PHYSICAL CHEMISTRY A,102(11),2044-2049.
MLA Huang, JH,et al."Unimolecular pyrolysis mechanisms of monothioformic and dithioformic acids. An ab initio study and evaluation of rate constant".JOURNAL OF PHYSICAL CHEMISTRY A 102.11(1998):2044-2049.
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