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

doi:10.1039/c7cp02965a

	Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations
	Xu, Hong-Guang 2,3; Feng, Gang 3,4; Liu, Cheng-Wen 1; Zeng, Zhen 3; Hou, Gao-Lei 3; Zheng, Wei-Jun 2,3
刊名	PHYSICAL CHEMISTRY CHEMICAL PHYSICS
	2017-06-21
卷号	19 页码:15562-15569
DOI	10.1039/c7cp02965a
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
WOS记录号	WOS:000403561200069
内容类型	期刊论文
源URL	[http://cas-ir.dicp.ac.cn/handle/321008/152084]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	1.Peking Univ, Coll Chem & Mol Engn, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China 2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China 3.Chinese Acad Sci, Inst Chem, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Beijing 100190, Peoples R China 4.Chongqing Univ, Sch Chem & Chem Engn, Chongqing 401331, Peoples R China
推荐引用方式 GB/T 7714	Xu, Hong-Guang,Feng, Gang,Liu, Cheng-Wen,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.
APA	Xu, Hong-Guang,Feng, Gang,Liu, Cheng-Wen,Zeng, Zhen,Hou, Gao-Lei,&Zheng, Wei-Jun.(2017).Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,19,15562-15569.
MLA	Xu, Hong-Guang,et al."Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 19(2017):15562-15569.