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Hybrid many-body-expansion/Shepard-interpolation method for constructing ab initio potential energy surfaces for quantum dynamics calculations
Lin, Shi Ying1; Zhang, Peiyu2,3; Zhang, John Z. H.4,5
刊名CHEMICAL PHYSICS LETTERS
2013-01-29
DOI10.1016/j.cplett.2012.11.089
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
关键词[WOS]MECHANICAL REACTIVE SCATTERING ; PLUS DIATOM SYSTEMS ; SHEPARD INTERPOLATION ; TRIATOMIC-MOLECULES ; FUNCTIONAL FORM ; REPRESENTATION ; H+H2 ; H-3
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.
语种英语
WOS记录号WOS:000313644100074
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被引频次:3[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137499
专题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
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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.
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