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Emergence of Solvent-Separated Na+-Cl- Ion Pair in Salt Water: Photoelectron Spectroscopy and Theoretical Calculations
Hou, Gao-Lei1; Liu, Cheng-Wen2; Li, Ren-Zhong1; Xu, Hong-Guang1,3; Gao, Yi Qin2; Zheng, Wei-Jun1,3
刊名JOURNAL OF PHYSICAL CHEMISTRY LETTERS
2017-01-05
DOI10.1021/acs.jpclett.6b02670
8期:1页:13-20
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences ; Technology
类目[WOS]Chemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical
研究领域[WOS]Chemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
关键词[WOS]AB-INITIO CALCULATIONS ; MONTE-CARLO-SIMULATION ; SODIUM-CHLORIDE ; ALKALI-HALIDES ; DISSOLVING MECHANISM ; MOLECULAR-DYNAMICS ; CHARGE SEPARATION ; AQUEOUS-SOLUTIONS ; INFRARED-SPECTRA ; BASIS-SETS
英文摘要Solvation of salts in water is a fundamental physical chemical process, but the underlying mechanism remains unclear. We investigated the contact ion pair (CIP) to solvent-separated ion pair (SSIP) transition in NaCI(H2O) clusters with anion photoelectron spectroscopy and ab initio calculations. It is found that the SSIP type of structures show up at n = 2 for NaCI-(H2O) anions. For neutral NaCI(H2O), the CIP structures are dominant at n < 9. At n = 9-12, the CIP structures and SSIP structures of NaCI(H2O) are nearly degenerate in energy, coincident to the H2O:NaCI molar ratio of NaCI saturated solution and implying that the CIP and SSIP structures can coexist in concentrated solutions. These results are useful for understanding the solvation of salts at the molecular level.
语种英语
WOS记录号WOS:000391653200003
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被引频次:5[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/151871
专题中国科学院大连化学物理研究所
作者单位1.Chinese Acad Sci, Beijing Natl Lab Mol Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China
2.Peking Univ, Beijing Natl Lab Mol Sci, Inst Theoret & Computat Chem, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
3.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
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Hou, Gao-Lei,Liu, Cheng-Wen,Li, Ren-Zhong,et al. Emergence of Solvent-Separated Na+-Cl- Ion Pair in Salt Water: Photoelectron Spectroscopy and Theoretical Calculations[J]. JOURNAL OF PHYSICAL CHEMISTRY LETTERS,2017,8(1):13-20.
APA Hou, Gao-Lei,Liu, Cheng-Wen,Li, Ren-Zhong,Xu, Hong-Guang,Gao, Yi Qin,&Zheng, Wei-Jun.(2017).Emergence of Solvent-Separated Na+-Cl- Ion Pair in Salt Water: Photoelectron Spectroscopy and Theoretical Calculations.JOURNAL OF PHYSICAL CHEMISTRY LETTERS,8(1),13-20.
MLA Hou, Gao-Lei,et al."Emergence of Solvent-Separated Na+-Cl- Ion Pair in Salt Water: Photoelectron Spectroscopy and Theoretical Calculations".JOURNAL OF PHYSICAL CHEMISTRY LETTERS 8.1(2017):13-20.
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