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题名: A global ab initio potential energy surface for F+H-2 -> HF+H
作者: Xu, CX;  Xie, DQ;  Zhang, DH
关键词: potential energy surface ;  multi-reference configuration interaction ;  spin-orbit coupling ;  FH2
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2006-04-27
DOI: 10.1360/cjcp2006.19(2).96.3
卷: 19, 期:2, 页:96-98
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
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.
关键词[WOS]: MOLECULAR-BEAM EXPERIMENTS ;  TRANSITION-STATE ;  QUANTUM ;  SIMULATIONS ;  F+HD
语种: 英语
WOS记录号: WOS:000237684100002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/140035
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.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

Recommended Citation:
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.
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