Hybrid many-body-expansion/Shepard-interpolation method for constructing ab initio potential energy surfaces for quantum dynamics calculations

	Hybrid many-body-expansion/Shepard-interpolation method for constructing ab initio potential energy surfaces for quantum dynamics calculations
	Lin, Shi Ying 1; Zhang, Peiyu 2,3; Zhang, John Z. H.4,5
刊名	chemical physics letters
	2013-01-29
卷号	556 页码:393-397
英文摘要	a hybrid many-body-expansion/shepard-interpolation method for constructing globally accurate potential energy surfaces (pess) is presented. incorporation of the many-body expansion strategy into the conventional shepard interpolation method, greatly reduced the configuration space need to be interpolated, and furthermore, all the asymptotic channels can be represented accurately. a total of 30 "ab initio" points (taking lsth pes as the source of pseudo ab inito calculations) are found to be sufficient for constructing chemically accurate h-3 pes appropriate for uses in dynamics calculations. the excellence of the constructed pes is demonstrated by accurate quantum dynamics calculations. (c) 2012 elsevier b. v. all rights reserved.
WOS标题词	science & technology ; physical sciences
类目[WOS]	chemistry, physical ; physics, atomic, molecular & chemical
研究领域[WOS]	chemistry ; physics
关键词[WOS]	mechanical reactive scattering ; plus diatom systems ; shepard interpolation ; triatomic-molecules ; functional form ; representation ; h+h2 ; h-3
收录类别	SCI
语种	英语
WOS记录号	WOS:000313644100074
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/137499]
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.Shandong Univ, Sch Phys, Jinan 250100, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Computat Chem, Dalian 116023, Peoples R China 3.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China 4.E China Normal Univ, Dept Phys, State Key Lab Precis Spect, Inst Theoret & Computat Sci, Shanghai 200062, Peoples R China 5.NYU, Dept Chem, New York, NY 10003 USA
推荐引用方式 GB/T 7714	Lin, Shi Ying,Zhang, Peiyu,Zhang, John Z. H.. Hybrid many-body-expansion/Shepard-interpolation method for constructing ab initio potential energy surfaces for quantum dynamics calculations[J]. chemical physics letters,2013,556:393-397.
APA	Lin, Shi Ying,Zhang, Peiyu,&Zhang, John Z. H..(2013).Hybrid many-body-expansion/Shepard-interpolation method for constructing ab initio potential energy surfaces for quantum dynamics calculations.chemical physics letters,556,393-397.
MLA	Lin, Shi Ying,et al."Hybrid many-body-expansion/Shepard-interpolation method for constructing ab initio potential energy surfaces for quantum dynamics calculations".chemical physics letters 556(2013):393-397.