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题名: An ab initio potential energy surface of the He+H-2(+) -> HeH++H reaction
作者: Xu, Wenwu1;  Liu, Xinguo1;  Luan, Shixia1;  Zhang, Qinggang1;  Zhang, Peiyu2
刊名: CHEMICAL PHYSICS LETTERS
发表日期: 2008-10-13
DOI: 10.1016/j.cplett.2008.08.011
卷: 464, 期:1-3, 页:92-96
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 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.
关键词[WOS]: CONFIGURATION-INTERACTION CALCULATIONS ;  CORRELATED MOLECULAR CALCULATIONS ;  GAUSSIAN-BASIS SETS ;  SPLINE INTERPOLATION ;  LINEAR HEH2 ;  DYNAMICS ;  HYDROGEN ;  SCF ;  SCATTERING ;  VIBRATION
语种: 英语
WOS记录号: WOS:000259727400017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140846
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 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:
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.
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