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题名: Studies on structural properties and reaction pathways of ClO/ClO- coupling system
作者: Yan, SH;  Bu, YX;  Han, KL
关键词: density functional theory ;  ClO/ClO- system ;  reaction mechanism ;  transition state
刊名: ACTA CHIMICA SINICA
发表日期: 2002-11-01
卷: 60, 期:11, 页:1986-1992
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Multidisciplinary
研究领域[WOS]: Chemistry
英文摘要: On the basis of ab initio and DFT theory, the ClO/ClO- coupling system has been studied. The equilibrium geometries and harmonic frequencies of ClO/ClO- system have been determined at B3LYP, B3P86, BLYP, BP86, BHLYP, LSDA, CCSD levels using different basis sets with diffuse and d, f polarization functions. Comparison with available experimental results is also made. The dissociation energies have been calculated using B3LYP method employing the 6-311 + G (3df) basis set, and have also been corrected using the BSSE method. The intermediates and the transition state of the isomerization reaction have been found, and the bonding analysis has also been made. The results show that the main products are C100 + Cl- and ClOO- + Cl for the dissociation of two coupling system. The dissociation energies for the corresponding dissociation channels are - 33.39 and 82.88 kJ/mol, respectively. It should be noted that the dissociation to C100 + Cl- is essentially a dissociative electron transfer process with an electron transfer transition state.
关键词[WOS]: AB-INITIO ;  MECHANISM
语种: 英语
WOS记录号: WOS:000179416400014
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/139194
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.Qufu Normal Univ, Dept Chem, Qufu 273165, Peoples R China
2.Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China
3.Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China

Recommended Citation:
Yan, SH,Bu, YX,Han, KL. Studies on structural properties and reaction pathways of ClO/ClO- coupling system[J]. ACTA CHIMICA SINICA,2002,60(11):1986-1992.
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