Hydration of potassium iodide dimer studied by photoelectron   spectroscopy and ab initio calculations

doi:10.1063/1.4967168

CORC > 北京大学 > 化学与分子工程学院

	Hydration of potassium iodide dimer studied by photoelectron spectroscopy and ab initio calculations
	Li, Ren-Zhong ; Zeng, Zhen ; Hou, Gao-Lei ; Xu, Hong-Guang ; Zhao, Xiang ; Gao, Yi Qin ; Zheng, Wei-Jun
刊名	JOURNAL OF CHEMICAL PHYSICS
	2016
关键词	ALKALI-METAL IONS X-RAY-DIFFRACTION HOFMEISTER SERIES GAS-PHASE BIOLOGICAL STRUCTURE RAMAN-SPECTROSCOPY AQUEOUS POTASSIUM MP2 ENERGY WATER NA
DOI	10.1063/1.4967168
英文摘要	We measured the photoelectron spectra of (KI)(2)(-) (H2O)(n) (n = 0-3) and conducted ab initio calculations on (KI)(2)(-) (H2O)(n) anions and their corresponding neutrals up to n = 6. Two types of spectral features are observed in the experimental spectra of (KI)(2)(-) (H2O) and (KI)(2)(-) (H2O)(2), indicating that two types of isomers coexist, in which the high EBE feature corresponds to the hydrated chain-like (KI)(2)(-) while the low EBE feature corresponds to the hydrated pyramidal (KI)(2)(-). In (KI)(2)(-) (H2O)(3), the (KI)(2)(-) unit prefers a pyramidal configuration, and one of the K-I distances is elongated significantly, thus a K atom is firstly separated out from the (KI)(2)(-) unit. As for the neutrals, the bare (KI)(2) has a rhombus structure, and the structures of (KI)(2)(H2O) n are evolved from the rhombus (KI)(2) unit by the addition of H2O. When the number of water molecules reaches 4, the K-I distances have significant increment and one of the I atoms prefers to leave the (KI)(2) unit. The comparison of (KI)(2)(H2O)(n) and (NaI)(2)(H2O)(n) indicates that it is slightly more difficult to pry apart (KI)(2) than (NaI)(2) via hydration, which is in agreement with the lower solubility of KI compared to that of NaI. Published by AIP Publishing.; National Natural Science Foundation of China (NSFC) [21301134, 21543007, 21573006]; Postdoctoral Science Foundation of China [2015M572545]; Beijing National Laboratory for Molecular Sciences [2013003]; Beijing National Laboratory for Molecular Sciences; SCI(E); ARTICLE; xzhao@mail.xjtu.edu.cn; gaoyq@pku.edu.cn; zhengwj@iccas.ac.cn; 18; 145
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/458445]
专题	化学与分子工程学院
推荐引用方式 GB/T 7714	Li, Ren-Zhong,Zeng, Zhen,Hou, Gao-Lei,et al. Hydration of potassium iodide dimer studied by photoelectron spectroscopy and ab initio calculations[J]. JOURNAL OF CHEMICAL PHYSICS,2016.
APA	Li, Ren-Zhong.,Zeng, Zhen.,Hou, Gao-Lei.,Xu, Hong-Guang.,Zhao, Xiang.,...&Zheng, Wei-Jun.(2016).Hydration of potassium iodide dimer studied by photoelectron spectroscopy and ab initio calculations.JOURNAL OF CHEMICAL PHYSICS.
MLA	Li, Ren-Zhong,et al."Hydration of potassium iodide dimer studied by photoelectron spectroscopy and ab initio calculations".JOURNAL OF CHEMICAL PHYSICS (2016).