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题名: Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations
作者: Feng, Gang1, 2;  Liu, Cheng-Wen3;  Zeng, Zhen1;  Hou, Gao-Lei1;  Xu, Hong-Guang1, 4;  Zheng, Wei-Jun1, 4
刊名: PHYSICAL CHEMISTRY CHEMICAL PHYSICS
发表日期: 2017-06-21
DOI: 10.1039/c7cp02965a
卷: 19, 页:15562-15569
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: To understand the initial hydration processes of MgCl2, we measured photoelectron spectra of MgCl2(H2O)n(-) (n = 0-6) and conducted ab initio calculations on MgCl2(H2O)(n)(-) and their neutral counterparts up to n = 7. A dramatic drop in the vertical detachment energy (VDE) was observed upon addition of the first water molecule to bare MgCl2 (-). This large variation in VDE can be associated with the charge-transferto-solvent (CTTS) effect occurring in the MgCl2(H2O)(n)(-) clusters, as hydration induces transfer of the excess electron of MgCl2- to the water molecules. Investigation of the separation of Cl- -Mg2+ ion pair shows that, in MgCl2(H2O)(n)(-) anions, breaking of the first Mg-Cl bond occurs at n = 4, while breaking of the second Mg-Cl bond takes place at n = 6. For neutral MgCl2MgCl2(H2O)(n) clusters, breaking of the first Mg-Cl bond starts at n = 7.
关键词[WOS]: CONTACT ION-PAIRS ;  DENSITY-FUNCTIONAL THEORY ;  SYNTHETIC SEA-SALT ;  WATER CLUSTERS ;  GAS-PHASE ;  SODIUM-CHLORIDE ;  CATIONS MG+(H2O)(N) ;  LIQUID WATER ;  METAL-IONS ;  CHEMISTRY
语种: 英语
WOS记录号: WOS:000403561200069
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/152084
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
2.Chongqing Univ, Sch Chem & Chem Engn, Chongqing 401331, Peoples R China
3.Peking Univ, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China
4.Univ Chinese Acad Sci, Beijing 100049, Peoples R China

Recommended Citation:
Feng, Gang,Liu, Cheng-Wen,Zeng, Zhen,et al. Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2017,19:15562-15569.
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