Studies on structural properties and reaction pathways of ClO/ClO- coupling system
文献类型：期刊论文
| 作者 | Yan, SH; Bu, YX; Han, KL |
| 刊名 | acta chimica sinica
 |
| 出版日期 | 2002-11-01 |
| 卷号 | 60期号:11页码:1986-1992 |
| 关键词 | density functional theory ClO/ClO- system reaction mechanism transition state |
| 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. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, multidisciplinary |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | ab-initio ; mechanism |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000179416400014 |
| 公开日期 | 2015-11-10 |
| 源URL | [http://159.226.238.44/handle/321008/139194]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 GB/T 7714 | 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. |
| APA | Yan, SH,Bu, YX,&Han, KL.(2002).Studies on structural properties and reaction pathways of ClO/ClO- coupling system.acta chimica sinica,60(11),1986-1992. |
| MLA | Yan, SH,et al."Studies on structural properties and reaction pathways of ClO/ClO- coupling system".acta chimica sinica 60.11(2002):1986-1992. |
入库方式： OAI收割
来源：大连化学物理研究所
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