DICP OpenIR
学科主题物理化学
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
Li, Yaqin1,2; Sun, Zhigang1,2; Jiang, Bin3; Xie, Daiqian4; Dawes, Richard5; Guo, Hua3; Sun ZG(孙志刚); RichardDawes; Guo H(郭华)
刊名JOURNAL OF CHEMICAL PHYSICS
2014-08-28
DOI10.1063/1.4894069
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
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
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.
语种英语
WOS记录号WOS:000341987600002
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/144294
专题中国科学院大连化学物理研究所
通讯作者Sun ZG(孙志刚); RichardDawes; Guo H(郭华)
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
推荐引用方式
GB/T 7714
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.
APA Li, Yaqin.,Sun, Zhigang.,Jiang, Bin.,Xie, Daiqian.,Dawes, Richard.,...&郭华.(2014).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.JOURNAL OF CHEMICAL PHYSICS,141(8),081102.
MLA Li, Yaqin,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".JOURNAL OF CHEMICAL PHYSICS 141.8(2014):081102.
条目包含的文件
文件名称/大小 文献类型 版本类型 开放类型 使用许可
2014v0zdOENgvC.PDF(521KB)期刊论文作者接受稿开放获取CC BY-NC-SA请求全文
个性服务
推荐该条目
保存到收藏夹
查看访问统计
导出为Endnote文件
谷歌学术
谷歌学术中相似的文章
[Li, Yaqin]的文章
[Sun, Zhigang]的文章
[Jiang, Bin]的文章
百度学术
百度学术中相似的文章
[Li, Yaqin]的文章
[Sun, Zhigang]的文章
[Jiang, Bin]的文章
必应学术
必应学术中相似的文章
[Li, Yaqin]的文章
[Sun, Zhigang]的文章
[Jiang, Bin]的文章
相关权益政策
暂无数据
收藏/分享
所有评论 (0)
暂无评论
 

除非特别说明,本系统中所有内容都受版权保护,并保留所有权利。