DICP OpenIR
学科主题物理化学
Shape resonance in the H+D2O -> D+HOD reaction: a full-dimensional quantum dynamics study
Fu, Bina; Zhou, Yong; Zhang, Dong H.1; Zhang DH(张东辉)
刊名CHEMICAL SCIENCE
2012
DOI10.1039/c1sc00684c
3期:1页:270-274
收录类别SCI
文章类型Article
部门归属11
项目归属1102
产权排名1,1
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]CENTRIFUGAL SUDDEN APPROXIMATION ; POTENTIAL-ENERGY SURFACES ; STATE REACTION PROBABILITIES ; DIFFERENTIAL CROSS-SECTIONS ; DIATOM-DIATOM REACTIONS ; CHEMICAL-REACTION ; H-2+OH REACTION ; MOLECULAR-BEAM ; RATE CONSTANTS ; F+H-2 REACTION
英文摘要We present exact coupled-channel (CC) results of full-dimensional quantum mechanical calculations for the H + D2O --> D + HOD exchange reaction which provide the first evidence for a shape resonance in this reaction, employing the initial state-selected time-dependent wave packet method with both OD bonds in the D2O reactant treated as reactive bonds. Due to the shallow C-3v minimum along the reaction path, the signature of shape resonance is manifested as the existence of a distinct step-like feature in the CC integral cross sections of the exchange reaction just above the threshold. Our study also shows that the current CC integral cross sections are in very good agreement with the experimental results, and a bit larger than those calculated in the previous quantum dynamics study, where the one reactive bond and centrifugal sudden (CS) approximations were invoked, revealing that the one reactive bond approximation overestimated, while the CS approximation underestimated the integral cross sections.
语种英语
WOS记录号WOS:000297473200035
引用统计
被引频次:18[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/321008/117895
专题中国科学院大连化学物理研究所
通讯作者Zhang DH(张东辉)
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
推荐引用方式
GB/T 7714
Fu, Bina,Zhou, Yong,Zhang, Dong H.,et al. Shape resonance in the H+D2O -> D+HOD reaction: a full-dimensional quantum dynamics study[J]. CHEMICAL SCIENCE,2012,3(1):270-274.
APA Fu, Bina,Zhou, Yong,Zhang, Dong H.,&张东辉.(2012).Shape resonance in the H+D2O -> D+HOD reaction: a full-dimensional quantum dynamics study.CHEMICAL SCIENCE,3(1),270-274.
MLA Fu, Bina,et al."Shape resonance in the H+D2O -> D+HOD reaction: a full-dimensional quantum dynamics study".CHEMICAL SCIENCE 3.1(2012):270-274.
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
2012SacqJ92Qxp.PDF(291KB) 开放获取--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
[Fu, Bina]的文章
[Zhou, Yong]的文章
[Zhang, Dong H.]的文章
百度学术
百度学术中相似的文章
[Fu, Bina]的文章
[Zhou, Yong]的文章
[Zhang, Dong H.]的文章
必应学术
必应学术中相似的文章
[Fu, Bina]的文章
[Zhou, Yong]的文章
[Zhang, Dong H.]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。