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题名: Emergence of Solvent-Separated Na+-Cl- Ion Pair in Salt Water: Photoelectron Spectroscopy and Theoretical Calculations
作者: 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
发表日期: 2017-01-05
DOI: 10.1021/acs.jpclett.6b02670
卷: 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
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.
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
语种: 英语
WOS记录号: WOS:000391653200003
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/151871
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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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

Recommended Citation:
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.
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