A global ab initio potential energy surface for F+H-2 -> HF+H
文献类型：期刊论文
| 作者 | Xu, CX; Xie, DQ; Zhang, DH |
| 刊名 | chinese journal of chemical physics
 |
| 出版日期 | 2006-04-27 |
| 卷号 | 19期号:2页码:96-98 |
| 关键词 | potential energy surface multi-reference configuration interaction spin-orbit coupling FH2 |
| 英文摘要 | a global three dimensional potential energy surface for the f+h-2 -> hf+h reaction has been developed by spline interpolation of about 15,000 syminetry-unique ab initio points, obtained from the multi-reference configuration interaction level with davidson correction using the aug-cc-pv5z basis set. in the entrance channel the spin-orbit coupling energy is also included. |
| WOS标题词 | science & technology ; physical sciences |
| 类目[WOS] | physics, atomic, molecular & chemical |
| 研究领域[WOS] | physics |
| 关键词[WOS] | molecular-beam experiments ; transition-state ; quantum ; simulations ; f+hd |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000237684100002 |
| 公开日期 | 2015-11-17 |
| 源URL | [http://159.226.238.44/handle/321008/140035]  |
| 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.Nanjing Univ, Inst Theoret & Computat Chem, Lab Mesoscop Chem, Sch Chem & Chem Engn, Nanjing 210093, Peoples R China 2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China |
| 推荐引用方式 GB/T 7714 | Xu, CX,Xie, DQ,Zhang, DH. A global ab initio potential energy surface for F+H-2 -> HF+H[J]. chinese journal of chemical physics,2006,19(2):96-98. |
| APA | Xu, CX,Xie, DQ,&Zhang, DH.(2006).A global ab initio potential energy surface for F+H-2 -> HF+H.chinese journal of chemical physics,19(2),96-98. |
| MLA | Xu, CX,et al."A global ab initio potential energy surface for F+H-2 -> HF+H".chinese journal of chemical physics 19.2(2006):96-98. |
入库方式： OAI收割
来源：大连化学物理研究所
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