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

	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
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]
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	physics
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000291109900002
公开日期	2015-11-17
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/142692]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
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).