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题名: Development of the Potential Energy Surface and Current Stage of the Quantum Dynamics Studies of the F+H-2/HD Reaction
作者: Sun, Zhigang1, 2;  Zhang, Dong H.
关键词: F+H-2 ;  quantum reaction dynamics ;  potential energy surface ;  quantum chemistry method ;  reactive scattering
刊名: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
发表日期: 2015-06-05
DOI: 10.1002/qua.24895
卷: 115, 期:11, 页:689-699
收录类别: SCI
文章类型: Review
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Mathematics, Interdisciplinary Applications ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Mathematics ;  Physics
英文摘要: The title reaction has a great deal of intriguing characters and provides energy for a chemical laser, and of much theoretical and experimental interest. Accurate description of the F+H-2 HF+H and F+HD HF/DF+D/H reaction within the Born-Oppenheimer approximation presents a great challenge to the capabilities of modern quantum chemistry methods. The FHH system, which has strongly coupled eleven electrons, requires elaborate quantum chemistry calculations in the determination of potential energies with high accuracy. Moreover, a quantum reaction dynamics calculation for the F+H-2/HD reaction requires much computational effort due to its large exothermicity. After more than half a century's endeavor, now we are capable of describing the F+H-2/HD reaction close to spectroscopic accuracy. In this article, a brief review of the development of the potential energy surfaces and quantum reaction dynamics of the title reaction and its isotope substitutes is presented. Some of the results by quantum reactive scattering theory using the latest several typical potential energy surfaces are given, along with the corresponding experimental measurements, to illustrate the current stage of our capability on describing the F+H-2/HD reaction. (c) 2015 Wiley Periodicals, Inc.
关键词[WOS]: INTEGRAL CROSS-SECTIONS ;  F PLUS HD ;  MECHANICAL ANGULAR-DISTRIBUTIONS ;  INCLUDING ELECTRON CORRELATION ;  MOLECULAR-BEAM EXPERIMENTS ;  SADDLE-POINT VICINITY ;  HYPERQUANTIZATION ALGORITHM ;  TRANSITION-STATE ;  F+H2 REACTION ;  RATE CONSTANTS
语种: 英语
WOS记录号: WOS:000352815700004
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146179
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.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
2.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret Computat Chem, Dalian 116023, Peoples R China

Recommended Citation:
Sun, Zhigang,Zhang, Dong H.. Development of the Potential Energy Surface and Current Stage of the Quantum Dynamics Studies of the F+H-2/HD Reaction[J]. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,2015,115(11):689-699.
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