DICP OpenIR
Subject Area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
KeywordAdsorbed Layers Interpolation Potential Energy Surfaces Sorption
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2012-10-14
ISSN0021-9606
DOI10.1063/1.4757149
Volume137Issue:14Pages:1447011
Indexed BySCI
SubtypeArticle
Department11
Funding Project1102
Contribution Rank2,3
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordHYDROGEN-TERMINATED SILICON ; REACTION DYNAMICS ; METAL-SURFACES ; DIATOMIC MOLECULE ; ELEY-RIDEAL ; DISSOCIATIVE ADSORPTION ; REACTIVE SCATTERING ; SOLID-SURFACE ; ACCURATE ; CU(111)
AbstractA 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]
Language英语
WOS IDWOS:000310302800025
Citation statistics
Cited Times:22[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/117931
Collection中国科学院大连化学物理研究所
Corresponding AuthorTerryJFrankcombe; MichaelACollins
Affiliation1.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
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.
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