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: Quantum dynamics study on the exchange H + OH+ reaction
作者: Xu, Wenwu1;  Li, Wenliang1;  Zhang, Peiyu1
通讯作者: 张佩宇
关键词: Quantum ;  Dynamics ;  Wavepacket ;  Potential ;  Surface ;  CS
刊名: COMPUTATIONAL AND THEORETICAL CHEMISTRY
发表日期: 2013-05-15
DOI: 10.1016/j.comptc.2013.02.006
卷: 1012, 页:1-7
收录类别: SCI
合作性质: 
文章类型: Article
部门归属: 11
项目归属: 1101
产权排名: 待补充
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical
资助者: 1,1
研究领域[WOS]: Chemistry
英文摘要: The time-dependent wave packet quantum method under centrifugal sudden (CS) approximation has been employed to investigate the dynamics of the exchange reaction H + OH+ based on an accurate potential energy surface [Martinez et al., J. Chem. Phys. 120 (2004) 4705]. The reaction probability dependence with collision energy, the weighed partial wave contributions to the integral cross sections, and the integral cross sections of the exchange reaction H + OH+ in the collision energy range of 0.0-1.0 eV with reactant OH+ in the rotational state j(i) = 0 and vibrational states v(i) = 0-4 are calculated. The calculated time evolution of CS probability density distribution in logarithmic scales at total angular momentum J = 0 clearly indicates that the convex structure in the reaction path of the exchange H + OH+ reaction has significant influence on the dynamics of title reaction. (c) 2013 Elsevier B.V. All rights reserved.
关键词[WOS]: ION-MOLECULE REACTION ;  POTENTIAL-ENERGY SURFACE ;  ISOTOPIC VARIANTS D2 ;  WAVE-PACKET ;  TRAJECTORY CALCULATIONS ;  SYSTEM ;  STATES ;  RANGE
语种: 英语
原文出处: 查看原文
WOS记录号: WOS:000318467600001
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/119539
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
2013sog91ZGtBs.PDF(1478KB)----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, Peoples R China

Recommended Citation:
Xu, Wenwu,Li, Wenliang,Zhang, Peiyu. Quantum dynamics study on the exchange H + OH+ reaction[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2013,1012:1-7.
Service
 Recommend this item
 Sava as my favorate item
 Show this item's statistics
 Export Endnote File
Google Scholar
 Similar articles in Google Scholar
 [Xu, Wenwu]'s Articles
 [Li, Wenliang]'s Articles
 [Zhang, Peiyu]'s Articles
CSDL cross search
 Similar articles in CSDL Cross Search
 [Xu, Wenwu]‘s Articles
 [Li, Wenliang]‘s Articles
 [Zhang, Peiyu]‘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: 2013sog91ZGtBs.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