Emergence of Solvent-Separated Na+-Cl- Ion Pair in Salt Water: Photoelectron Spectroscopy and Theoretical Calculations

	Emergence of Solvent-Separated Na+-Cl- Ion Pair in Salt Water: Photoelectron Spectroscopy and Theoretical Calculations
	Xu, Hong-Guang 1,3; Zheng, Wei-Jun 1,3; Hou, Gao-Lei 1; Liu, Cheng-Wen 2; Li, Ren-Zhong 1; Gao, Yi Qin 2
刊名	JOURNAL OF PHYSICAL CHEMISTRY LETTERS
	2017-01-05
卷号	8 期号:1 页码:13-20
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.
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
收录类别	SCI
语种	英语
WOS记录号	WOS:000391653200003
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/151871]
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.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
推荐引用方式 GB/T 7714	Xu, Hong-Guang,Zheng, Wei-Jun,Hou, Gao-Lei,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	Xu, Hong-Guang,Zheng, Wei-Jun,Hou, Gao-Lei,Liu, Cheng-Wen,Li, Ren-Zhong,&Gao, Yi Qin.(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	Xu, Hong-Guang,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.