DICP OpenIR
学科主题物理化学
Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity
Frankcombe, Terry J.1; Collins, Michael A.1; Zhang, Dong H.2,3; TerryJFrankcombe; MichaelACollins
关键词Adsorbed Layers Interpolation Potential Energy Surfaces Sorption
刊名JOURNAL OF CHEMICAL PHYSICS
2012-10-14
ISSN0021-9606
DOI10.1063/1.4757149
137期:14页:1447011
收录类别SCI
文章类型Article
部门归属11
项目归属1102
产权排名2,3
类目[WOS]Physics, Atomic, Molecular & Chemical
研究领域[WOS]Physics
关键词[WOS]HYDROGEN-TERMINATED SILICON ; REACTION DYNAMICS ; METAL-SURFACES ; DIATOMIC MOLECULE ; ELEY-RIDEAL ; DISSOCIATIVE ADSORPTION ; REACTIVE SCATTERING ; SOLID-SURFACE ; ACCURATE ; CU(111)
英文摘要A new formulation of modified Shepard interpolation of potential energy surface data for gas-surface reactions has been developed. The approach has been formulated for monoatomic or polyatomic adsorbates interacting with crystalline solid surfaces of any plane group symmetry. The interpolation obeys the two dimensional translational periodicity and plane group symmetry of the solid surface by construction. The interpolation remains continuous and smooth everywhere. The interpolation developed here is suitable for constructing potential energy surfaces by sampling classical trajectories using the Grow procedure. A model function has been used to demonstrate the method, showing the convergence of the classical gas-surface reaction probability. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4757149]
语种英语
WOS记录号WOS:000310302800025
引用统计
被引频次:22[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/321008/117931
专题中国科学院大连化学物理研究所
通讯作者TerryJFrankcombe; MichaelACollins
作者单位1.Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.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
Frankcombe, Terry J.,Collins, Michael A.,Zhang, Dong H.,et al. Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity[J]. JOURNAL OF CHEMICAL PHYSICS,2012,137(14):1447011.
APA Frankcombe, Terry J.,Collins, Michael A.,Zhang, Dong H.,TerryJFrankcombe,&MichaelACollins.(2012).Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity.JOURNAL OF CHEMICAL PHYSICS,137(14),1447011.
MLA Frankcombe, Terry J.,et al."Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity".JOURNAL OF CHEMICAL PHYSICS 137.14(2012):1447011.
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
2012QkCP4FUjOG.PDF(708KB) 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
[Frankcombe, Terry J.]的文章
[Collins, Michael A.]的文章
[Zhang, Dong H.]的文章
百度学术
百度学术中相似的文章
[Frankcombe, Terry J.]的文章
[Collins, Michael A.]的文章
[Zhang, Dong H.]的文章
必应学术
必应学术中相似的文章
[Frankcombe, Terry J.]的文章
[Collins, Michael A.]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。