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: Kinetic isotope effect of the O-16+O-36(2) and O-18+O-32(2) isotope exchange reactions: Dominant role of reactive resonances revealed by an accurate time-dependent quantum wavepacket study
作者: Sun, Zhigang1, 2, 3, 4;  Yu, Dequan1, 2, 3, 4;  Xie, Wenbo1, 2, 3, 4;  Hou, Jiayi1, 2, 3, 4;  Dawes, Richard5;  Guo, Hua6
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2015-05-07
DOI: 10.1063/1.4919861
卷: 142, 期:17
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 O + O-2 isotope exchange reactions play an important role in determining the oxygen isotopic composition of a number of trace gases in the atmosphere, and their temperature dependence and kinetic isotope effects (KIEs) provide important constraints on our understanding of the origin and mechanism of these and other unusual oxygen KIEs important in the atmosphere. This work reports a quantum dynamics study of the title reactions on the newly constructed Dawes-Lolur-Li-Jiang-Guo (DLLJG) potential energy surface (PES). The thermal reaction rate coefficients of both the O-18 + O-32(2) and O-16 + O-36(2) reactions obtained using the DLLJG PES exhibit a clear negative temperature dependence, in sharp contrast with the positive temperature dependence obtained using the earlier modified Siebert-Schinke-Bittererova (mSSB) PES. In addition, the calculated KIE shows an improved agreement with the experiment. These results strongly support the absence of the "reef" structure in the entrance/exit channels of the DLLJG PES, which is present in the mSSB PES. The quantum dynamics results on both PESs attribute the marked KIE to strong near-threshold reactive resonances, presumably stemming from the mass differences and/or zero point energy difference between the diatomic reactant and product. The accurate characterization of the reactivity for these near-thermoneutral reactions immediately above the reaction threshold is important for correct characterization of the thermal reaction rate coefficients. (C) 2015 AIP Publishing LLC.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  RATE CONSTANTS ;  DISSOCIATION THRESHOLD ;  TEMPERATURE-DEPENDENCE ;  SCHRODINGER-EQUATION ;  RATE COEFFICIENTS ;  CROSS-SECTIONS ;  SPLIT OPERATOR ;  WAVE-PACKET ;  OZONE
语种: 英语
WOS记录号: WOS:000354258200028
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146219
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:

There are no files associated with this item.


作者单位: 1.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
3.Univ Sci & Technol China, Ctr Adv Chem Phys, Hefei 230026, Peoples R China
4.Univ Sci & Technol China, Frontier Ctr Quantum Sci & Technol 2011, Hefei 230026, Peoples R China
5.Missouri Univ Sci & Technol, Dept Chem, Rolla, MO 65409 USA
6.Univ New Mexico, Dept Chem & Chem Biol, Albuquerque, NM 87131 USA

Recommended Citation:
Sun, Zhigang,Yu, Dequan,Xie, Wenbo,et al. Kinetic isotope effect of the O-16+O-36(2) and O-18+O-32(2) isotope exchange reactions: Dominant role of reactive resonances revealed by an accurate time-dependent quantum wavepacket study[J]. JOURNAL OF CHEMICAL PHYSICS,2015,142(17).
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Sun, Zhigang]'s Articles
 [Yu, Dequan]'s Articles
 [Xie, Wenbo]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Sun, Zhigang]‘s Articles
 [Yu, Dequan]‘s Articles
 [Xie, Wenbo]‘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 
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