DICP OpenIR
学科主题物理化学
Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface
Liu, Tianhui; Fu, Bina; Zhang, Dong H.1; Zhang DH(张东辉)
刊名JOURNAL OF CHEMICAL PHYSICS
2013-11-14
DOI10.1063/1.4829508
139期:18页:184705
收录类别SCI
合作性质
文章类型Article
部门归属11
项目归属1102
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]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]GENERALIZED GRADIENT APPROXIMATION ; TOTAL-ENERGY CALCULATIONS ; AUGMENTED-WAVE METHOD ; VIBRATIONAL-EXCITATION ; H-2 DISSOCIATION ; CU(111) SURFACE ; DIFFRACTIVE SCATTERING ; TRANSLATIONAL ENERGY ; BASIS-SET ; CHEMISORPTION
英文摘要The six-dimensional quantum dynamics calculations for the dissociative chemisorption of HCl on Au(111) are carried out using the time-dependent wave-packet approach, based on an accurate PES which was recently developed by neural network fitting to density functional theory energy points. The influence of vibrational excitation and rotational orientation of HCl on the reactivity is investigated by calculating the exact six-dimensional dissociation probabilities, as well as the four-dimensional fixed-site dissociation probabilities. The vibrational excitation of HCl enhances the reactivity and the helicopter orientation yields higher dissociation probability than the cartwheel orientation. A new interesting site-averaged effect is found for the title molecule-surface system that one can essentially reproduce the six-dimensional dissociation probability by averaging the four-dimensional dissociation probabilities over 25 fixed sites. (C) 2013 AIP Publishing LLC.
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:000327712800045
引用统计
被引频次:31[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/321008/119495
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, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Ctr Theoret Computat Chem, Dalian Inst Chem Phys, Dalian 116023, Peoples R China
推荐引用方式
GB/T 7714
Liu, Tianhui,Fu, Bina,Zhang, Dong H.,et al. Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface[J]. JOURNAL OF CHEMICAL PHYSICS,2013,139(18):184705.
APA Liu, Tianhui,Fu, Bina,Zhang, Dong H.,&张东辉.(2013).Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface.JOURNAL OF CHEMICAL PHYSICS,139(18),184705.
MLA Liu, Tianhui,et al."Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface".JOURNAL OF CHEMICAL PHYSICS 139.18(2013):184705.
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
2013QMJ2aY0TGr.PDF(579KB) 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
[Liu, Tianhui]的文章
[Fu, Bina]的文章
[Zhang, Dong H.]的文章
百度学术
百度学术中相似的文章
[Liu, Tianhui]的文章
[Fu, Bina]的文章
[Zhang, Dong H.]的文章
必应学术
必应学术中相似的文章
[Liu, Tianhui]的文章
[Fu, Bina]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。