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Theoretical study on the ClO/ClO- system electron-transfer reactivity by the golden-rule
Yan, SH; Bu, YX; Qin, M; Sun, LX; Han, K
关键词Electron-transfer Reactivity Golden-rule Ub3ylp Encounter-complex Electron Coupling Matrix Element clo+clo- System
刊名JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM
2003-07-04
DOI10.1016/S0166-1280(03)00131-3
629页:105-115
收录类别SCI
文章类型Article
部门归属1101
项目归属1101
产权排名3;2
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
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.
语种英语
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WOS记录号WOS:000184895300013
引用统计
被引频次:2[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/321008/83369
专题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
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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.
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