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A Quasiclassical Trajectory Study of the CH4+O(P-3)-> CH3+OH Reaction
Xu Lijin; Yan Jimin; Gao Zhen; Kong Fan'ao; Zhu Qihe
关键词Quasiclassical Trajectory Calculation Peripheral Dynamical Reaction Direct Reaction
刊名ACTA PHYSICO-CHIMICA SINICA
1997
DOI10.3866/PKU.WHXB19971108
13期:11页:999-1004
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
英文摘要The reaction of CH4+O(P-3)-> CH3+OH was studied with the quasiclassical trajectory calculation. Both CH4(v=0, j=0) and CH4(v=1, j=1) were used. The results showed that the reaction of CH4(v=0, j=0) + O(P-3)-> CH3+OH is a direct reaction at lower or larger impact parameters with the preferentially backward scattered OH, and the product OH is rotationally cold and in the vibrationally ground state, The reaction of CH4(v=1, j=1) + O(P-2)-> CH3 + is a peripheral dynamical reaction with the preferentially forward scattered OH. This reaction was found to proceed with two distinct mechanism: for trajectories with a large impact parameter, a very short lived complex is formed with a rotationally cold OH, which is in vibrationally excited state(v=1) and scattered into the forward direction; at smaller impact parameters, the reaction proceeds via a direct mechanism with a rotationally hot OH, which has little vibrational excitation and is scatted backward.
语种英语
WOS记录号WOS:000207602100008
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被引频次:1[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/321008/142805
专题中国科学院大连化学物理研究所
作者单位Acad Sinica, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
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Xu Lijin,Yan Jimin,Gao Zhen,et al. A Quasiclassical Trajectory Study of the CH4+O(P-3)-> CH3+OH Reaction[J]. ACTA PHYSICO-CHIMICA SINICA,1997,13(11):999-1004.
APA Xu Lijin,Yan Jimin,Gao Zhen,Kong Fan'ao,&Zhu Qihe.(1997).A Quasiclassical Trajectory Study of the CH4+O(P-3)-> CH3+OH Reaction.ACTA PHYSICO-CHIMICA SINICA,13(11),999-1004.
MLA Xu Lijin,et al."A Quasiclassical Trajectory Study of the CH4+O(P-3)-> CH3+OH Reaction".ACTA PHYSICO-CHIMICA SINICA 13.11(1997):999-1004.
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