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题名: Unimolecular pyrolysis mechanisms of monothioformic and dithioformic acids. An ab initio study and evaluation of rate constant
作者: Huang, JH;  Han, KL;  Zhu, RS;  He, GZ;  Lou, NQ
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 1998-03-12
卷: 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
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138116
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
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.
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