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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
刊名CHEMICAL PHYSICS LETTERS
2008-10-13
DOI10.1016/j.cplett.2008.08.011
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
关键词[WOS]CONFIGURATION-INTERACTION CALCULATIONS ; CORRELATED MOLECULAR CALCULATIONS ; GAUSSIAN-BASIS SETS ; SPLINE INTERPOLATION ; LINEAR HEH2 ; DYNAMICS ; HYDROGEN ; SCF ; SCATTERING ; VIBRATION
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.
语种英语
WOS记录号WOS:000259727400017
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/140846
专题中国科学院大连化学物理研究所
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
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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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