Hydration of potassium iodide dimer studied by photoelectron spectroscopy and ab initio calculations
文献类型：期刊论文
| 作者 | Gao, Yi Qin4; Li, Ren-Zhong1,2; Zeng, Zhen3; Hou, Gao-Lei3; Xu, Hong-Guang3; Zhao, Xiang1; Zheng, Wei-Jun3 |
| 刊名 | JOURNAL OF CHEMICAL PHYSICS
 |
| 出版日期 | 2016-11-14 |
| 卷号 | 145期号:18 |
| 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. |
| WOS标题词 | Science & Technology ; Physical Sciences |
| 类目[WOS] | Chemistry, Physical ; Physics, Atomic, Molecular & Chemical |
| 关键词[WOS] | ALKALI-METAL IONS ; X-RAY-DIFFRACTION ; HOFMEISTER SERIES ; GAS-PHASE ; BIOLOGICAL STRUCTURE ; RAMAN-SPECTROSCOPY ; AQUEOUS POTASSIUM ; MP2 ENERGY ; WATER ; NA |
| 收录类别 | SCI |
| 语种 | 英语 |
| WOS记录号 | WOS:000388616100025 |
| 源URL | [http://cas-ir.dicp.ac.cn/handle/321008/150441]  |
| 专题 | 大连化学物理研究所_中国科学院大连化学物理研究所 |
| 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 |
| 推荐引用方式 GB/T 7714 | Gao, Yi Qin,Li, Ren-Zhong,Zeng, Zhen,et al. Hydration of potassium iodide dimer studied by photoelectron spectroscopy and ab initio calculations[J]. JOURNAL OF CHEMICAL PHYSICS,2016,145(18). |
| APA | Gao, Yi Qin.,Li, Ren-Zhong.,Zeng, Zhen.,Hou, Gao-Lei.,Xu, Hong-Guang.,...&Zheng, Wei-Jun.(2016).Hydration of potassium iodide dimer studied by photoelectron spectroscopy and ab initio calculations.JOURNAL OF CHEMICAL PHYSICS,145(18). |
| MLA | Gao, Yi Qin,et al."Hydration of potassium iodide dimer studied by photoelectron spectroscopy and ab initio calculations".JOURNAL OF CHEMICAL PHYSICS 145.18(2016). |
入库方式： OAI收割
来源：大连化学物理研究所
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