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题名: Photoelectron spectroscopy and theoretical study of M(IO3)(2)(-) (M = H, Li, Na, K): Structural evolution, optical isomers, and hyperhalogen behavior
作者: Hou, Gao-Lei1, 2;  Wu, Miao Miao3;  Wen, Hui2, 6;  Sun, Qiang4, 5;  Wang, Xue-Bin2;  Zheng, Wei-Jun1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2013-07-28
DOI: 10.1063/1.4816525
卷: 139, 期:4
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: H(IO3)(2)(-) and M(IO3)(2)(-) (M = Li, Na, K) anions were successfully produced via electrospray ionization of their corresponding bulk salt solutions, and were characterized by combining negative ion photoelectron spectroscopy and quantum chemical calculations. The experimental vertical detachment energies (VDEs) of M(IO3)(2)(-) (M = H, Li, Na, K) are 6.25, 6.57, 6.60, and 6.51 eV, respectively, and they are much higher than that of IO3- (4.77 eV). The theoretical calculations show that each of these anions has two energetically degenerate optical isomers. It is found that the structure of H(IO3)(2)(-) can be written as IO3- (HIO3), in which the H atom is tightly bound to one of the IO3- groups and forms an iodic acid (HIO3) molecule; while the structures of M(IO3)(2)(-) can be written as (IO3-)M+(IO3-), in which the alkali metal atoms interact with the two IO3- groups almost equally and bridge the two IO3- groups via two O atoms of each IO3- with the two MOOI planes nearly perpendicular to each other. In addition, the high VDEs of M(IO3)(2-) (M = Li, Na, K) can be explained by the hyperhalogen behavior of their neutral counterparts. (C) 2013 AIP Publishing LLC.
关键词[WOS]: ELECTRON PROPAGATOR CALCULATIONS ;  CRYSTAL-STRUCTURE ;  IONIZATION-POTENTIALS ;  SEMIDIRECT ALGORITHMS ;  BINDING ENERGIES ;  COMPLEX ANIONS ;  X-RAY ;  SUPERHALOGENS ;  AFFINITIES ;  SPARKLE/PM3
语种: 英语
WOS记录号: WOS:000322949300035
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/137988
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, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China
2.Pacific NW Natl Lab, Phys Sci Div, Richland, WA 99352 USA
3.China Univ Min & Technol Beijing, Dept Mat Sci & Engn, Beijing 100083, Peoples R China
4.Peking Univ, Dept Mat Sci & Engn, Beijing 100871, Peoples R China
5.Peking Univ, Ctr Appl Phys & Technol, Beijing 100871, Peoples R China
6.Chinese Acad Sci, Hefei Inst Phys Sci, Lab Atmospher Phys Chem, Hefei 230031, Anhui, Peoples R China

Recommended Citation:
Hou, Gao-Lei,Wu, Miao Miao,Wen, Hui,et al. Photoelectron spectroscopy and theoretical study of M(IO3)(2)(-) (M = H, Li, Na, K): Structural evolution, optical isomers, and hyperhalogen behavior[J]. JOURNAL OF CHEMICAL PHYSICS,2013,139(4).
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