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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
Source PublicationCHEMICAL PHYSICS LETTERS
2013-01-29
DOI10.1016/j.cplett.2012.11.089
Volume556Pages:393-397
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordMECHANICAL REACTIVE SCATTERING ; PLUS DIATOM SYSTEMS ; SHEPARD INTERPOLATION ; TRIATOMIC-MOLECULES ; FUNCTIONAL FORM ; REPRESENTATION ; H+H2 ; H-3
AbstractA 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.
Language英语
WOS IDWOS:000313644100074
Citation statistics
Cited Times:4[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/137499
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
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