Photoelectron spectroscopy and theoretical study of M(IO3)(2)(-) (M = H,   Li, Na, K): Structural evolution, optical isomers, and hyperhalogen   behavior

doi:10.1063/1.4816525

CORC > 北京大学 > 工学院

	Photoelectron spectroscopy and theoretical study of M(IO3)(2)(-) (M = H, Li, Na, K): Structural evolution, optical isomers, and hyperhalogen behavior
	Hou, Gao-Lei ; Wu, Miao Miao ; Wen, Hui ; Sun, Qiang ; Wang, Xue-Bin ; Zheng, Wei-Jun
刊名	journal of chemical physics
	2013
关键词	ELECTRON PROPAGATOR CALCULATIONS CRYSTAL-STRUCTURE IONIZATION-POTENTIALS SEMIDIRECT ALGORITHMS BINDING ENERGIES COMPLEX ANIONS X-RAY SUPERHALOGENS AFFINITIES SPARKLE/PM3
DOI	10.1063/1.4816525
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.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000322949300035&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Physics, Atomic, Molecular & Chemical; SCI(E); EI; 2; ARTICLE; 4; 139
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/221720]
专题	工学院
推荐引用方式 GB/T 7714	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.
APA	Hou, Gao-Lei,Wu, Miao Miao,Wen, Hui,Sun, Qiang,Wang, Xue-Bin,&Zheng, Wei-Jun.(2013).Photoelectron spectroscopy and theoretical study of M(IO3)(2)(-) (M = H, Li, Na, K): Structural evolution, optical isomers, and hyperhalogen behavior.journal of chemical physics.
MLA	Hou, Gao-Lei,et al."Photoelectron spectroscopy and theoretical study of M(IO3)(2)(-) (M = H, Li, Na, K): Structural evolution, optical isomers, and hyperhalogen behavior".journal of chemical physics (2013).