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
学科主题: 物理化学
题名: Communication: Rigorous quantum dynamics of O + O-2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients
作者: Li, Yaqin1, 2;  Sun, Zhigang1, 2;  Jiang, Bin3;  Xie, Daiqian4;  Dawes, Richard5;  Guo, Hua3
通讯作者: 孙志刚 ;  RichardDawes ;  郭华
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2014-08-28
DOI: 10.1063/1.4894069
卷: 141, 期:8, 页:081102
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The kinetics and dynamics of several O + O-2 isotope exchange reactions have been investigated on a recently determined accurate global O-3 potential energy surface using a time-dependent wave packet method. The agreement between calculated and measured rate coefficients is significantly improved over previous work. More importantly, the experimentally observed negative temperature dependence of the rate coefficients is for the first time rigorously reproduced theoretically. This negative temperature dependence can be attributed to the absence in the new potential energy surface of a submerged "reef" structure, which was present in all previous potential energy surfaces. In addition, contributions of rotational excited states of the diatomic reactant further accentuate the negative temperature dependence. (C) 2014 AIP Publishing LLC.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  MASS-INDEPENDENT FRACTIONATION ;  DEPENDENT WAVE-PACKET ;  CONFIGURATION-INTERACTION CALCULATIONS ;  ISOTOPE-EXCHANGE-REACTION ;  TEMPERATURE-DEPENDENCE ;  REACTIVE SCATTERING ;  METASTABLE STATES ;  RATE CONSTANTS ;  OZONE
语种: 英语
WOS记录号: WOS:000341987600002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/144294
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
2014v0zdOENgvC.PDF(521KB)期刊论文作者接受稿开放获取View Download

作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Liaoning, Peoples R China
2.Univ Sci & Technol China, Ctr Adv Chem Phys, Hefei 230026, Peoples R China
3.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA
4.Nanjing Univ, Sch Chem & Chem Engn, Key Lab Mesoscop Chem, Inst Theoret & Computat Chem, Nanjing 210093, Jiangsu, Peoples R China
5.Missouri Univ Sci & Technol, Dept Chem, Rolla, MO 65409 USA

Recommended Citation:
Li, Yaqin,Sun, Zhigang,Jiang, Bin,et al. Communication: Rigorous quantum dynamics of O + O-2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients[J]. JOURNAL OF CHEMICAL PHYSICS,2014,141(8):081102.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Li, Yaqin]'s Articles
 [Sun, Zhigang]'s Articles
 [Jiang, Bin]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Li, Yaqin]‘s Articles
 [Sun, Zhigang]‘s Articles
 [Jiang, Bin]‘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: 2014v0zdOENgvC.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