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题名: Microscopic solvation of NaBO2 in water: anion photoelectron spectroscopy and ab initio calculations
作者: Feng, Yuan1;  Cheng, Min1;  Kong, Xiang-Yu1;  Xu, Hong-Guang1;  Zheng, Wei-Jun1
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2011
DOI: 10.1039/c1cp20831d
卷: 13, 期:35, 页:15865-15872
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: We investigated the microscopic solvation of NaBO2 in water by conducting photoelectron spectroscopy and ab initio studies on NaBO2-(H2O)(n) (n = 0-4) clusters. The vertical detachment energy (VDE) of NaBO2- is estimated to be 1.00 +/- 0.08 eV. The photoelectron spectra of NaBO2-(H2O)(1) and NaBO2-(H2O)(2) are similar to that of bare NaBO2-, except that their VDEs shift to higher electron binding energies (EBE). For the spectra of NaBO2-(H2O)(3) and NaBO2-(H2O)(4), a low EBE feature appears dramatically in addition to the features observed in the spectra of NaBO2-(H2O)(0-2). Our study shows that the water molecules mainly interact with the BO2- unit in NaBO2-(H2O)(1) and NaBO2-(H2O)(2) clusters to form Na-BO2-(H2O)(n) type structures, while in NaBO2-(H2O)(3) and NaBO2-(H2O)(4) clusters, the water molecules can interact strongly with the Na atom, therefore, the Na-BO2-(H2O)(n) and Na(H2O)(n)center dot center dot center dot BO2- types of structures coexist. That can be seen as an initial step of the transition from a contact ion pair (CIP) structure to a solvent-separated ion pair (SSIP) structure for the dissolution of NaBO2.
关键词[WOS]: COUPLED-CLUSTER SINGLES ;  SODIUM-CHLORIDE ;  ION-PAIRS ;  SEA-SALT ;  CL ;  DISSOLUTION ;  CHEMISTRY ;  HYDRATION ;  SPECTRA ;  NACL
语种: 英语
WOS记录号: WOS:000294167700017
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/142578
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, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China

Recommended Citation:
Feng, Yuan,Cheng, Min,Kong, Xiang-Yu,et al. Microscopic solvation of NaBO2 in water: anion photoelectron spectroscopy and ab initio calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2011,13(35):15865-15872.
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