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Microsolvation of LiI and CsI in Water: Anion Photoelectron Spectroscopy and ab initio Calculations
Li, Ren-Zhong1; Liu, Cheng-Wen2; Gao, Yi Qin2; Jiang, Hong2; Xu, Hong-Guang1; Zheng, Wei-Jun1
刊名JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
2013-04-02
DOI10.1021/ja4006942
135期:13页:5190-5199
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Multidisciplinary
研究领域[WOS]Chemistry
关键词[WOS]NAI(H2O)(N) PHOTODISSOCIATION DYNAMICS ; CHLORIDE ION-PAIR ; SODIUM-CHLORIDE ; ALKALI-HALIDES ; DISSOLVING MECHANISM ; ELECTRON-AFFINITIES ; INFRARED-SPECTRA ; SEA-SALT ; CLUSTERS ; HYDRATION
英文摘要In order to understand the microsolvation of LiI and CsI in water and provide information about the dependence of solvation processes on different ions, we investigated the LiI(H2O)(n)(-) and CsI(H2O)(n)(-) (n = 0-6) clusters using photoelectron spectroscopy. The structures of these clusters and their corresponding neutrals were investigated with ab initio calculations and confirmed by comparing with the photoelectron spectroscopy experiments. Our studies show that the structural evolutions of LiI(H2O)(n) and CsI(H2O)(n) clusters are very different. The Li-I distance in LiI(H2O)(n)(-) increases abruptly at n = 3, whereas the abrupt elongation of the Li-I distance in neutral LiI(H2O)(n) occurs at n = 5. In contrast to the LiI(H2O)(n)(-) clusters, the Cs-I distance in CsI(H2O)(n)(-) increases significantly at n = 3, reaches a maximum at n = 4, and decreases again as n increases further. There is no abrupt change of the Cs-I distance in neutral CsI(H2O)(n) as n increases from 0 to 6. Water molecules interact strongly with the Li ion; consequently, water molecule(s) can insert within the Li+-I- ion pair. In contrast, five or six water molecules are not enough to induce obvious separation of the Cs+-I- ion pair since the Cs-water interaction is relatively weak compared to the Li-water interaction. Our work has shown that the structural variation and microsolvation in MI(H2O)(n) clusters are determined by the delicate balance between ion-ion, ion-water, and water-water interactions, which may have significant implications for the general understanding of salt effects in water solution.
语种英语
WOS记录号WOS:000317259300050
引用统计
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/137968
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
2.Peking Univ, Coll Chem & Mol Engn, Inst Theoret & Computat Chem, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China
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Li, Ren-Zhong,Liu, Cheng-Wen,Gao, Yi Qin,et al. Microsolvation of LiI and CsI in Water: Anion Photoelectron Spectroscopy and ab initio Calculations[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,2013,135(13):5190-5199.
APA Li, Ren-Zhong,Liu, Cheng-Wen,Gao, Yi Qin,Jiang, Hong,Xu, Hong-Guang,&Zheng, Wei-Jun.(2013).Microsolvation of LiI and CsI in Water: Anion Photoelectron Spectroscopy and ab initio Calculations.JOURNAL OF THE AMERICAN CHEMICAL SOCIETY,135(13),5190-5199.
MLA Li, Ren-Zhong,et al."Microsolvation of LiI and CsI in Water: Anion Photoelectron Spectroscopy and ab initio Calculations".JOURNAL OF THE AMERICAN CHEMICAL SOCIETY 135.13(2013):5190-5199.
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