Theoretical study on the ClO/ClO- system electron-transfer reactivity by the golden-rule
文献类型：期刊论文
| 作者 | Yan, SH; Bu, YX; Qin, M; Sun, LX; Han, K |
| 刊名 | journal of molecular structure-theochem
 |
| 出版日期 | 2003-07-04 |
| 卷号 | 629页码:105-115 |
| 关键词 | electron-transfer reactivity golden-rule UB3YLP encounter-complex electron coupling matrix element ClO+ClO- system |
| 产权排序 | 3;2 |
| 英文摘要 | the structures, properties and electron transfer reactivity of the clo/clo- coupling system are studied in this paper at ab initio (uhf and ump2) levels and the density functional theory (dft: ub3lyp, ub3p86, ub3pw91) levels employing 6311 + g(3df) basis set and on the basis of the golden-rule of the time-dependent perturbation theory. investigations indicate that the results obtained using the ub3lyp method employing 6-311 + g(3df) basis set is in excellent agreement with the experiment. for this coupling system, six stable coupling modes have been found which correspond to six different encounter complexes and denote six different electron transfer mechanism: four o-o directly linked structures (one collinear: d-h, one anti-parallel: c-s, two twist: c-2) and two cl-o linked structures (cis- and anti- c-s structures). the activation energies, the stabilization energies and the electronic coupling matrix elements have also been calculated for the electron transfer reactions via these six different mechanism at the ub3lyp/6-311 + g(3df) level, and then the electron transfer rates are determined at the same level. the most favorable coupling mode to the electron transfer is the anti-parallel mechanism. the averaged electron transfer rate is about 5.58 x 10(11) m-1 s(-1). it is also implied that the b3lyp method can give more reasonable results for the electron transfer reactivity of this system. (c) 2003 elsevier b.v. all rights reserved. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | chemistry, physical |
| 研究领域[WOS] | chemistry |
| 关键词[WOS] | x = 1-4 ; ab-initio ; chlorine oxides ; ozone depletion ; clo ; mechanism ; dimer ; cl2o2 ; destruction ; spectra |
| 收录类别 | SCI |
| 原文出处 | true |
| 语种 | 英语 |
| WOS记录号 | WOS:000184895300013 |
| 公开日期 | 2010-11-30 |
| 源URL | [http://159.226.238.44/handle/321008/83369]  |
| 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.Shandong Univ, Inst Theoret Chem, Jinan 250100, Peoples R China 2.Qufu Normal Univ, Dept Chem, Qufu 273165, Peoples R China 3.Acad China, Dalian Inst Chem Phys, Key State Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Yan, SH,Bu, YX,Qin, M,et al. Theoretical study on the ClO/ClO- system electron-transfer reactivity by the golden-rule[J]. journal of molecular structure-theochem,2003,629:105-115. |
| APA | Yan, SH,Bu, YX,Qin, M,Sun, LX,&Han, K.(2003).Theoretical study on the ClO/ClO- system electron-transfer reactivity by the golden-rule.journal of molecular structure-theochem,629,105-115. |
| MLA | Yan, SH,et al."Theoretical study on the ClO/ClO- system electron-transfer reactivity by the golden-rule".journal of molecular structure-theochem 629(2003):105-115. |
入库方式： OAI收割
来源：大连化学物理研究所
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