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Ab Initio/RRKM study of the O(D-1)+NH3 reaction: Prediction of product branching ratios
Wang, L; Mebel, AM; Yang, XM; Wang, XY
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2004-12-30
DOI10.1021/jp0458452
108期:52页:11644-11650
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 SURFACES ; RAMSPERGER-KASSEL-MARCUS ; DENSITY ; PHOTODISSOCIATION ; DYNAMICS ; HYDROGEN ; MODEL ; CH3OH
英文摘要The reaction mechanism, rate constants, and product branching ratios for the O(D-1) + NH3 reaction have been studied using ab initio/RRKM methods. The reaction is shown to occur mainly through the insertion mechanism involving the long-lived chemically activated NH2OH* intermediate. The calculated branching ratios of various decomposition products of NH2OH* are in good agreement with recently reported experimental values. The reaction can also proceed through the addition/abstraction mechanism on the first excited-state PES, which is demonstrated to provide some contribution to the NH2 + OH channel and to partially account for the forward scattering of the OH products observed in experiment.
语种英语
WOS记录号WOS:000225924800021
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被引频次:10[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/139366
专题中国科学院大连化学物理研究所
作者单位1.Florida Int Univ, Dept Chem & Biochem, Miami, FL 33199 USA
2.Chinese Acad Sci, Dalian Inst Chem Phys, State Key Lab Mol React Dynam, Dalian 116023, Peoples R China
3.Acad Sinica, Inst Atom & Mol Sci, Taipei 10764, Taiwan
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GB/T 7714
Wang, L,Mebel, AM,Yang, XM,et al. Ab Initio/RRKM study of the O(D-1)+NH3 reaction: Prediction of product branching ratios[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2004,108(52):11644-11650.
APA Wang, L,Mebel, AM,Yang, XM,&Wang, XY.(2004).Ab Initio/RRKM study of the O(D-1)+NH3 reaction: Prediction of product branching ratios.JOURNAL OF PHYSICAL CHEMISTRY A,108(52),11644-11650.
MLA Wang, L,et al."Ab Initio/RRKM study of the O(D-1)+NH3 reaction: Prediction of product branching ratios".JOURNAL OF PHYSICAL CHEMISTRY A 108.52(2004):11644-11650.
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