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Nonadiabatic quantum dynamics calculations for the N plus NH -> N-2 + H reaction
Yang, Huan1; Hankel, M.2; Varandas, Antonio3; Han, Keli1
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2010
DOI10.1039/c003930f
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
关键词[WOS]POTENTIAL-ENERGY SURFACE ; ELECTRONIC MANIFOLD ; AB-INITIO ; FLAMES ; MECHANISM ; AMMONIA ; HN2 ; HN2((2)A') ; COMBUSTION ; HYDRAZINE
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.
语种英语
WOS记录号WOS:000281007200007
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/141701
专题中国科学院大连化学物理研究所
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
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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.
APA Yang, Huan,Hankel, M.,Varandas, Antonio,&Han, Keli.(2010).Nonadiabatic quantum dynamics calculations for the N plus NH -> N-2 + H reaction.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,12(33),9619-9623.
MLA Yang, Huan,et al."Nonadiabatic quantum dynamics calculations for the N plus NH -> N-2 + H reaction".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 12.33(2010):9619-9623.
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