DICP OpenIR
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
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY LETTERS
2017-01-05
DOI10.1021/acs.jpclett.6b02670
Volume8Issue:1Pages:13-20
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences ; Technology
WOS SubjectChemistry, Physical ; Nanoscience & Nanotechnology ; Materials Science, Multidisciplinary ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Science & Technology - Other Topics ; Materials Science ; Physics
WOS KeywordAB-INITIO CALCULATIONS ; MONTE-CARLO-SIMULATION ; SODIUM-CHLORIDE ; ALKALI-HALIDES ; DISSOLVING MECHANISM ; MOLECULAR-DYNAMICS ; CHARGE SEPARATION ; AQUEOUS-SOLUTIONS ; INFRARED-SPECTRA ; BASIS-SETS
AbstractSolvation 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.
Language英语
WOS IDWOS:000391653200003
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/151871
Collection中国科学院大连化学物理研究所
Affiliation1.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
GB/T 7714
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Hou, Gao-Lei]'s Articles
[Liu, Cheng-Wen]'s Articles
[Li, Ren-Zhong]'s Articles
Baidu academic
Similar articles in Baidu academic
[Hou, Gao-Lei]'s Articles
[Liu, Cheng-Wen]'s Articles
[Li, Ren-Zhong]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Hou, Gao-Lei]'s Articles
[Liu, Cheng-Wen]'s Articles
[Li, Ren-Zhong]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.