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题名: Hydration of potassium iodide dimer studied by photoelectron spectroscopy and ab initio calculations
作者: Li, Ren-Zhong1, 2; Zeng, Zhen3; Hou, Gao-Lei3; Xu, Hong-Guang3; Zhao, Xiang1; Gao, Yi Qin4; Zheng, Wei-Jun3
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2016-11-14
卷: 145, 期:18
收录类别: SCI
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.
语种: 英语
内容类型: 期刊论文
URI标识: http://ir.iccas.ac.cn/handle/121111/36516
Appears in Collections:分子反应动力学实验室_期刊论文

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作者单位: 1.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
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