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An ab initio potential energy surface of the He+H-2(+) -> HeH++H reaction
Xu, Wenwu1; Liu, Xinguo1; Luan, Shixia1; Zhang, Qinggang1; Zhang, Peiyu2
Source PublicationCHEMICAL PHYSICS LETTERS
2008-10-13
DOI10.1016/j.cplett.2008.08.011
Volume464Issue:1-3Pages:92-96
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordCONFIGURATION-INTERACTION CALCULATIONS ; CORRELATED MOLECULAR CALCULATIONS ; GAUSSIAN-BASIS SETS ; SPLINE INTERPOLATION ; LINEAR HEH2 ; DYNAMICS ; HYDROGEN ; SCF ; SCATTERING ; VIBRATION
AbstractA highly accurate potential energy surface (PES) for the ground state (1(2)A') of the title reaction has been computed using an ab initio multireference configuration interaction method (MRCI) with Davidson correction and a large orbital basis set (aug-cc-pv5z). The many-body expansion and neural network method have been used to fit a set of 10 190 ab initio points. The new potential energy surface has a root-meansquare (rms) error of 0.095 kcal/mol. The total integral reaction cross-sections have been calculated as functions of the collision energy in the range of 0-2.0 eV by means of the quasi-classical trajectory calculation (QCT). (C) 2008 Published by Elsevier B.V.
Language英语
WOS IDWOS:000259727400017
Citation statistics
Cited Times:20[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/140846
Collection中国科学院大连化学物理研究所
Affiliation1.Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Peoples R China
2.Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
Recommended Citation
GB/T 7714
Xu, Wenwu,Liu, Xinguo,Luan, Shixia,et al. An ab initio potential energy surface of the He+H-2(+) -> HeH++H reaction[J]. CHEMICAL PHYSICS LETTERS,2008,464(1-3):92-96.
APA Xu, Wenwu,Liu, Xinguo,Luan, Shixia,Zhang, Qinggang,&Zhang, Peiyu.(2008).An ab initio potential energy surface of the He+H-2(+) -> HeH++H reaction.CHEMICAL PHYSICS LETTERS,464(1-3),92-96.
MLA Xu, Wenwu,et al."An ab initio potential energy surface of the He+H-2(+) -> HeH++H reaction".CHEMICAL PHYSICS LETTERS 464.1-3(2008):92-96.
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