Communication: Probing the entrance channels of the X+CH4 -> HX+CH3 (X = F, Cl, Br, I) reactions via photodetachment of X--CH4

doi:10.1063/1.3591179

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	Communication: Probing the entrance channels of the X+CH4 -> HX+CH3 (X = F, Cl, Br, I) reactions via photodetachment of X--CH4
	Cheng, Min 1,4; Feng, Yuan 1,4; Du, Yikui 1; Zhu, Qihe 1; Zheng, Weijun 1; Czako, Gabor 2,3; Bowman, Joel M.2,3
刊名	JOURNAL OF CHEMICAL PHYSICS
	2011-05-21
卷号	134 期号:19
ISSN号	0021-9606
DOI	10.1063/1.3591179
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]
语种	英语
出版者	AMER INST PHYSICS
WOS记录号	WOS:000291109900002
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/73655]
专题	中国科学院化学研究所
通讯作者	Zheng, Weijun
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
推荐引用方式 GB/T 7714	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).
APA	Cheng, Min.,Feng, Yuan.,Du, Yikui.,Zhu, Qihe.,Zheng, Weijun.,...&Bowman, Joel M..(2011).Communication: Probing the entrance channels of the X+CH4 -> HX+CH3 (X = F, Cl, Br, I) reactions via photodetachment of X--CH4.JOURNAL OF CHEMICAL PHYSICS,134(19).
MLA	Cheng, Min,et al."Communication: Probing the entrance channels of the X+CH4 -> HX+CH3 (X = F, Cl, Br, I) reactions via photodetachment of X--CH4".JOURNAL OF CHEMICAL PHYSICS 134.19(2011).