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题名: Nonadiabatic quantum dynamics calculations for the N plus NH -> N-2 + H reaction
作者: Yang, Huan1;  Hankel, M.2;  Varandas, Antonio3;  Han, Keli1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2010
DOI: 10.1039/c003930f
卷: 12, 期:33, 页:9619-9623
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: Nonadiabatic quantum dynamics calculations on the two coupled potential energy surfaces (PESs) (1(2)A' and 2(2)A') and also adiabatic quantum calculations on the lowest adiabatic PES are reported for the title reaction. Reaction probabilities for total angular momenta, J, varying from 0 to 160, are calculated to obtain the integral cross section (ICS) for collision energies ranging from 0.05 to 1.0 eV. Calculations using both the close coupling and the Centrifugal Sudden (CS) approximation are carried out to evaluate the role of Coriolis coupling effects for this reaction. The results of the nonadiabatic calculations show that the nonadiabatic effects in the title reaction for the initial state of NH (v = 0, j = 0) could be neglected, at least in the collision energy range considered in this study.
关键词[WOS]: POTENTIAL-ENERGY SURFACE ;  ELECTRONIC MANIFOLD ;  AB-INITIO ;  FLAMES ;  MECHANISM ;  AMMONIA ;  HN2 ;  HN2((2)A') ;  COMBUSTION ;  HYDRAZINE
语种: 英语
WOS记录号: WOS:000281007200007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/141701
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.Univ Queensland, Australian Inst Bioengn & Nanotechnol, Ctr Computat Mol Sci, Brisbane, Qld 4072, Australia
3.Univ Coimbra, Dept Quim, P-3004535 Coimbra, Portugal

Recommended Citation:
Yang, Huan,Hankel, M.,Varandas, Antonio,et al. Nonadiabatic quantum dynamics calculations for the N plus NH -> N-2 + H reaction[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2010,12(33):9619-9623.
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