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学科主题: 物理化学
题名: Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity
作者: Frankcombe, Terry J.1;  Collins, Michael A.1;  Zhang, Dong H.2, 3
通讯作者: TerryJFrankcombe ;  MichaelACollins
关键词: adsorbed layers ;  interpolation ;  potential energy surfaces ;  sorption
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2012-10-14
DOI: 10.1063/1.4757149
卷: 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
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]
关键词[WOS]: HYDROGEN-TERMINATED SILICON ;  REACTION DYNAMICS ;  METAL-SURFACES ;  DIATOMIC MOLECULE ;  ELEY-RIDEAL ;  DISSOCIATIVE ADSORPTION ;  REACTIVE SCATTERING ;  SOLID-SURFACE ;  ACCURATE ;  CU(111)
语种: 英语
WOS记录号: WOS:000310302800025
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/117931
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
Frankcombe, Terry J.,Collins, Michael A.,Zhang, Dong H.. 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.
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