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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
KeywordQuasiclassical Trajectory Calculation Peripheral Dynamical Reaction Direct Reaction
Source PublicationACTA PHYSICO-CHIMICA SINICA
1997
DOI10.3866/PKU.WHXB19971108
Volume13Issue:11Pages:999-1004
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical
WOS Research AreaChemistry
AbstractThe 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.
Language英语
WOS IDWOS:000207602100008
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/142805
Collection中国科学院大连化学物理研究所
AffiliationAcad Sinica, Inst Chem, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
Recommended Citation
GB/T 7714
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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