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题名: Microsolvation of sodium acetate in water: Anion photoelectron spectroscopy and ab initio calculations
作者: Zhang, Wen-Jing1;  Hou, Gao-Lei1;  Wang, Peng1;  Xu, Hong-Guang1;  Feng, Gang1;  Xu, Xi-Ling1;  Zheng, Wei-Jun1
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2015-08-07
DOI: 10.1063/1.4927668
卷: 143, 期:5
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
英文摘要: To understand the microsolvation of sodium acetate (CH3COONa, NaOAc) in water, we studied NaOAc(H2O)(n)(-) (n = 0-3) clusters by photoelectron spectroscopy. We also investigated the structures of NaOAc(H2O)(n)(-) (n = 0-5) anions and NaOAc(H2O) n (n = 0-7) neutrals by quantum chemistry calculations. By comparing the theoretical results with the photoelectron experiment, the most probable structures of NaOAc(H2O)(n)(-/0) (n = 0-3) were determined. The study also shows that, with increasing n, the solvent-separated ion pair (SSIP) structures of NaOAc(H2O)(n)(-) anions become nearly energetically degenerate with the contact ion pair (CIP) structures at n = 5, while the SSIP structures of the neutral NaOAc(H2O) n clusters appear at n = 6 and become dominant at n = 7. (C) 2015 AIP Publishing LLC.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  X-RAY-ABSORPTION ;  ALKALI CATIONS ;  ION-PAIRS ;  MOLECULAR-DYNAMICS ;  ARGON MATRIX ;  ACETIC-ACID ;  SALT ;  CLUSTERS ;  HYDRATION
语种: 英语
WOS记录号: WOS:000359377200017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146445
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, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China

Recommended Citation:
Zhang, Wen-Jing,Hou, Gao-Lei,Wang, Peng,et al. Microsolvation of sodium acetate in water: Anion photoelectron spectroscopy and ab initio calculations[J]. JOURNAL OF CHEMICAL PHYSICS,2015,143(5).
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