中国科学院大连化学物理研究所机构知识库
Advanced  
DICP OpenIR  > 中国科学院大连化学物理研究所  > 期刊论文
题名: Theoretical study on the ClO/ClO- system electron-transfer reactivity by the golden-rule
作者: 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
发表日期: 2003-07-04
DOI: 10.1016/S0166-1280(03)00131-3
卷: 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
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.
关键词[WOS]: X = 1-4 ;  AB-INITIO ;  CHLORINE OXIDES ;  OZONE DEPLETION ;  CLO ;  MECHANISM ;  DIMER ;  CL2O2 ;  DESTRUCTION ;  SPECTRA
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000184895300013
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/83369
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

Files in This Item: Download All
File Name/ File Size Content Type Version Access License
200336PZ5SC6F0.pdf(174KB)----开放获取--View Download

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

Recommended Citation:
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.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Yan, SH]'s Articles
 [Bu, YX]'s Articles
 [Qin, M]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Yan, SH]‘s Articles
 [Bu, YX]‘s Articles
 [Qin, M]‘s Articles
Related Copyright Policies
Null
Social Bookmarking
  Add to CiteULike  Add to Connotea  Add to Del.icio.us  Add to Digg  Add to Reddit 
文件名: 200336PZ5SC6F0.pdf
格式: Adobe PDF
此文件暂不支持浏览
所有评论 (0)
暂无评论
 
评注功能仅针对注册用户开放,请您登录
您对该条目有什么异议,请填写以下表单,管理员会尽快联系您。
内 容:
Email:  *
单位:
验证码:   刷新
您在IR的使用过程中有什么好的想法或者建议可以反馈给我们。
标 题:
 *
内 容:
Email:  *
验证码:   刷新

Items in IR are protected by copyright, with all rights reserved, unless otherwise indicated.

 

 

Valid XHTML 1.0!
Powered by CSpace