Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity

	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
刊名	journal of chemical physics
	2012-10-14
卷号	137 期号:14 页码:1447011
关键词	adsorbed layers interpolation potential energy surfaces sorption
ISSN号	0021-9606
通讯作者	terryjfrankcombe ; michaelacollins
产权排序	2,3
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]
学科主题	物理化学
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)
收录类别	SCI
语种	英语
WOS记录号	WOS:000310302800025
公开日期	2013-10-11
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/117931]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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.. 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..(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.