Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations

	Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations
	Feng, Gang 1,2; Liu, Cheng-Wen 3; Zeng, Zhen 1; Hou, Gao-Lei 1; Xu, Hong-Guang 1,4; Zheng, Wei-Jun 1,4
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2017-06-21
卷号	19 期号:23 页码:15562-15569
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.
语种	英语
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/38893]
专题	化学研究所_分子反应动力学实验室
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
推荐引用方式 GB/T 7714	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(23):15562-15569.
APA	Feng, Gang,Liu, Cheng-Wen,Zeng, Zhen,Hou, Gao-Lei,Xu, Hong-Guang,&Zheng, Wei-Jun.(2017).Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19(23),15562-15569.
MLA	Feng, Gang,et al."Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19.23(2017):15562-15569.