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题名: Communication: Probing the entrance channels of the X+CH4 -> HX+CH3 (X = F, Cl, Br, I) reactions via photodetachment of X--CH4
作者: Cheng, Min1, 4;  Feng, Yuan1, 4;  Du, Yikui1;  Zhu, Qihe1;  Zheng, Weijun1;  Czako, Gabor2, 3;  Bowman, Joel M.2, 3
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2011-05-21
DOI: 10.1063/1.3591179
卷: 134, 期:19
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: The entrance channel potentials of the prototypical polyatomic reaction family X + CH4 -> HX + CH3 (X = F, Cl, Br, I) are investigated using anion photoelectron spectroscopy and high-level ab initio electronic structure computations. The pre-reactive van der Waals (vdW) wells of these reactions are probed for X = Cl, Br, I by photodetachment spectra of the corresponding X--CH4 anion complex. For F-CH4, a spin-orbit splitting (similar to 1310 cm(-1)) much larger than that of the F atom (404 cm(-1)) was observed, in good agreement with theory. This showed that in the case of the F-CH4 system the vertical transition from the anion ground state to the neutral potentials accesses a region between the vdW valley and transition state of the early-barrier F + CH4 reaction. The doublet splittings observed in the other halogen complexes are close to the isolated atomic spin-orbit splittings, also in agreement with theory. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3591179]
关键词[WOS]: TRANSITION-STATE SPECTROSCOPY ;  NEGATIVE-ION PHOTODETACHMENT ;  AB-INITIO CALCULATIONS ;  ELECTRON-AFFINITY ;  INFRARED-SPECTRA ;  ANION CLUSTERS ;  BASIS-SETS ;  F--(CH4)(N) ;  ENERGIES ;  CHLORINE
语种: 英语
WOS记录号: WOS:000291109900002
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142692
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
2.Emory Univ, Cherry L Emerson Ctr Sci Computat, Atlanta, GA 30322 USA
3.Emory Univ, Dept Chem, Atlanta, GA 30322 USA
4.Chinese Acad Sci, Grad Univ, Beijing 100864, Peoples R China

Recommended Citation:
Cheng, Min,Feng, Yuan,Du, Yikui,et al. Communication: Probing the entrance channels of the X+CH4 -> HX+CH3 (X = F, Cl, Br, I) reactions via photodetachment of X--CH4[J]. JOURNAL OF CHEMICAL PHYSICS,2011,134(19).
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