DICP OpenIR
学科主题物理化学
Quantum dynamics study on the exchange H + OH+ reaction
Xu, Wenwu; Li, Wenliang; Zhang, Peiyu; Zhang PY(张佩宇)
关键词Quantum Dynamics Wavepacket Potential Surface Cs
刊名COMPUTATIONAL AND THEORETICAL CHEMISTRY
2013-05-15
ISSN2210-271X
DOI10.1016/j.comptc.2013.02.006
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
资助者1,1 ; 1,1 ; 1,1 ; 1,1
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]ION-MOLECULE REACTION ; POTENTIAL-ENERGY SURFACE ; ISOTOPIC VARIANTS D2 ; WAVE-PACKET ; TRAJECTORY CALCULATIONS ; SYSTEM ; STATES ; RANGE
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.
语种英语
资助者1,1 ; 1,1 ; 1,1 ; 1,1
原文出处查看原文
WOS记录号WOS:000318467600001
引用统计
被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/119539
专题中国科学院大连化学物理研究所
通讯作者Zhang PY(张佩宇)
作者单位Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
推荐引用方式
GB/T 7714
Xu, Wenwu,Li, Wenliang,Zhang, Peiyu,et al. Quantum dynamics study on the exchange H + OH+ reaction[J]. COMPUTATIONAL AND THEORETICAL CHEMISTRY,2013,1012:1-7.
APA Xu, Wenwu,Li, Wenliang,Zhang, Peiyu,&张佩宇.(2013).Quantum dynamics study on the exchange H + OH+ reaction.COMPUTATIONAL AND THEORETICAL CHEMISTRY,1012,1-7.
MLA Xu, Wenwu,et al."Quantum dynamics study on the exchange H + OH+ reaction".COMPUTATIONAL AND THEORETICAL CHEMISTRY 1012(2013):1-7.
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
2013sog91ZGtBs.PDF(1478KB) 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
[Xu, Wenwu]的文章
[Li, Wenliang]的文章
[Zhang, Peiyu]的文章
百度学术
百度学术中相似的文章
[Xu, Wenwu]的文章
[Li, Wenliang]的文章
[Zhang, Peiyu]的文章
必应学术
必应学术中相似的文章
[Xu, Wenwu]的文章
[Li, Wenliang]的文章
[Zhang, Peiyu]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。