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A global full-dimensional potential energy surface and quasiclassical trajectory study of the O(D-1) + CH4 multichannel reaction
Shao, Kejie; Fu, Bina1; Zhang, Dong H.
刊名PHYSICAL CHEMISTRY CHEMICAL PHYSICS
2015
DOI10.1039/c5cp04278j
17期:37页:24098-24107
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]CROSSED MOLECULAR-BEAM ; AB-INITIO ; REACTION DYNAMICS ; QUANTUM DYNAMICS ; COLLISION ENERGY ; CHLORINE ATOM ; MECHANISM ; PATHWAY ; ABSTRACTION ; REACTIVITY
英文摘要We report a new global, full-dimensional ground-state potential energy surface (PES) of the O(D-1) + CH4 multichannel reaction, based on high-level ab initio calculations and fitting procedures. The PES is a permutationally invariant fit to roughly 340 000 electronic energies calculated by the MRCI + Q/aug-cc-pVTZ level of theory. Extensive quasiclassical trajectory calculations were carried out on the new PES at the collision energy of relevance to the previously universal crossed molecular beam experiments. The product branching ratios, translational energy distributions and angular distributions of OH + CH3, H + CH2OH/CH3O and H-2 + HCOH/H2CO product channels were calculated and compared with the available experimental results. Very good agreement between theory and experiment has been achieved. The O(D-1) + CH4 reaction mainly proceeds through the CH3OH intermediate via a trapped abstraction mechanism, starting with the abstraction of the hydrogen atom, rather than the direct insertion pathway with the O(D-1) atom directly inserting into the C-H bond of CH4. The process with a very short lifetime behaves like an abstraction reaction, producing a pronounced forward scattering peak as found in the OH + CH3 channel, while the process with a relatively long lifetime produces reaction products with nearly forward and backward scattering symmetry, similar to an insertion reaction, as found in other reaction channels.
语种英语
WOS记录号WOS:000361543200046
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被引频次:8[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/321008/146554
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.Chinese Acad Sci, Dalian Inst Chem Phys, Ctr Theoret & Computat Chem, Dalian 116023, Peoples R China
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Shao, Kejie,Fu, Bina,Zhang, Dong H.. A global full-dimensional potential energy surface and quasiclassical trajectory study of the O(D-1) + CH4 multichannel reaction[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2015,17(37):24098-24107.
APA Shao, Kejie,Fu, Bina,&Zhang, Dong H..(2015).A global full-dimensional potential energy surface and quasiclassical trajectory study of the O(D-1) + CH4 multichannel reaction.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,17(37),24098-24107.
MLA Shao, Kejie,et al."A global full-dimensional potential energy surface and quasiclassical trajectory study of the O(D-1) + CH4 multichannel reaction".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 17.37(2015):24098-24107.
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