An ab initio potential energy surface of the He+H-2(+) -> HeH++H reaction
文献类型：期刊论文
| 作者 | Xu, Wenwu1; Liu, Xinguo1; Luan, Shixia1; Zhang, Qinggang1; Zhang, Peiyu2 |
| 刊名 | chemical physics letters
 |
| 出版日期 | 2008-10-13 |
| 卷号 | 464期号:1-3页码:92-96 |
| 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. |
| 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 |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000259727400017 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140846]  |
| 专题 | 大连化学物理研究所_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 |
| 推荐引用方式 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. |
入库方式： OAI收割
来源：大连化学物理研究所
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