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题名: Hybrid many-body-expansion/Shepard-interpolation method for constructing ab initio potential energy surfaces for quantum dynamics calculations
作者: Lin, Shi Ying1;  Zhang, Peiyu2, 3;  Zhang, John Z. H.4, 5
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2013-01-29
DOI: 10.1016/j.cplett.2012.11.089
卷: 556, 页:393-397
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
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.
关键词[WOS]: MECHANICAL REACTIVE SCATTERING ;  PLUS DIATOM SYSTEMS ;  SHEPARD INTERPOLATION ;  TRIATOMIC-MOLECULES ;  FUNCTIONAL FORM ;  REPRESENTATION ;  H+H2 ;  H-3
语种: 英语
WOS记录号: WOS:000313644100074
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137499
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.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

Recommended Citation:
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.
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