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Hydration of potassium iodide dimer studied by photoelectron spectroscopy and ab initio calculations
Li, Ren-Zhong1,2; Zeng, Zhen3; Hou, Gao-Lei3; Xu, Hong-Guang3; Zhao, Xiang1; Gao, Yi Qin4; Zheng, Wei-Jun3
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2016-11-14
DOI10.1063/1.4967168
Volume145Issue:18
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS KeywordALKALI-METAL IONS ; X-RAY-DIFFRACTION ; HOFMEISTER SERIES ; GAS-PHASE ; BIOLOGICAL STRUCTURE ; RAMAN-SPECTROSCOPY ; AQUEOUS POTASSIUM ; MP2 ENERGY ; WATER ; NA
AbstractWe 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.
Language英语
WOS IDWOS:000388616100025
Citation statistics
Cited Times:1[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/150441
Collection中国科学院大连化学物理研究所
Affiliation1.Xi An Jiao Tong Univ, Inst Chem Phys, Sch Sci, Xian 710049, Peoples R China
2.Xian Polytech Univ, Coll Elect & Informat, Xian 710048, Peoples R China
3.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
4.Peking Univ, Coll Chem & Mol Engn, Inst Theoret & Computat Chem, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China
Recommended Citation
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,2016,145(18).
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,145(18).
MLA Li, Ren-Zhong,et al."Hydration of potassium iodide dimer studied by photoelectron spectroscopy and ab initio calculations".JOURNAL OF CHEMICAL PHYSICS 145.18(2016).
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