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题名: Quantum Mechanics Rate Constant for the N plus ND Reaction
作者: Zhang, Ai-jie1;  He, Guo-zhong1
关键词: Nonadiabatic quantum dynamical calculation ;  N+ND -> N(2)+D reaction ;  Rate constant
刊名: CHINESE JOURNAL OF CHEMICAL PHYSICS
发表日期: 2011-10-01
DOI: 10.1088/1674-0068/24/05/547-550
卷: 24, 期:5, 页:547-550
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: We present nonadiabatic quantum dynamical calculations on the two coupled potential energy surfaces (1(2)A' and 2(2)A') [J. Theor. Comput. Chem. 8, 849 (2009)] for the reaction. Initial state-resolved reaction probabilities and cross sections for the N+ND -> N(2)+D reaction and N'+ND -> N+N'D reaction for collision energies of 5 meV to 1.0 eV are determined, respectively. It is found that the N+ND -> N(2)+D reaction is dominated in the N+ND reaction. In addition, we obtained the rate constants for the N+ND -> N(2)+D reaction which demand further experimental investigations.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  DYNAMICS CALCULATIONS ;  HN2 ;  FLAMES ;  HYDRAZINE ;  N-2
语种: 英语
WOS记录号: WOS:000297139200007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142442
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

Recommended Citation:
Zhang, Ai-jie,He, Guo-zhong. Quantum Mechanics Rate Constant for the N plus ND Reaction[J]. CHINESE JOURNAL OF CHEMICAL PHYSICS,2011,24(5):547-550.
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