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Microsolvation of sodium acetate in water: Anion photoelectron spectroscopy and ab initio calculations
Zhang, Wen-Jing; Hou, Gao-Lei; Wang, Peng; Xu, Hong-Guang; Feng, Gang; Xu, Xi-Ling; Zheng, Wei-Jun
Source PublicationJOURNAL OF CHEMICAL PHYSICS
2015-08-07
DOI10.1063/1.4927668
Volume143Issue:5
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectPhysics, Atomic, Molecular & Chemical
WOS Research AreaPhysics
WOS KeywordDENSITY-FUNCTIONAL THEORY ; X-RAY-ABSORPTION ; ALKALI CATIONS ; ION-PAIRS ; MOLECULAR-DYNAMICS ; ARGON MATRIX ; ACETIC-ACID ; SALT ; CLUSTERS ; HYDRATION
AbstractTo 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.
Language英语
WOS IDWOS:000359377200017
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146445
Collection中国科学院大连化学物理研究所
AffiliationChinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
Recommended Citation
GB/T 7714
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).
APA Zhang, Wen-Jing.,Hou, Gao-Lei.,Wang, Peng.,Xu, Hong-Guang.,Feng, Gang.,...&Zheng, Wei-Jun.(2015).Microsolvation of sodium acetate in water: Anion photoelectron spectroscopy and ab initio calculations.JOURNAL OF CHEMICAL PHYSICS,143(5).
MLA Zhang, Wen-Jing,et al."Microsolvation of sodium acetate in water: Anion photoelectron spectroscopy and ab initio calculations".JOURNAL OF CHEMICAL PHYSICS 143.5(2015).
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