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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, 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
2011-05-21
DOI10.1063/1.3591179
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
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
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
WOS记录号WOS:000291109900002
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被引频次:24[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/321008/142692
专题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
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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).
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