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Initial hydration processes of magnesium chloride: size-selected anion photoelectron spectroscopy and ab initio calculations
Feng, Gang1,2; Liu, Cheng-Wen3; Zeng, Zhen1; Hou, Gao-Lei1; Xu, Hong-Guang1,4; Zheng, Wei-Jun1,4
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2017-06-21
DOI10.1039/c7cp02965a
Volume19Pages:15562-15569
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordCONTACT ION-PAIRS ; DENSITY-FUNCTIONAL THEORY ; SYNTHETIC SEA-SALT ; WATER CLUSTERS ; GAS-PHASE ; SODIUM-CHLORIDE ; CATIONS MG+(H2O)(N) ; LIQUID WATER ; METAL-IONS ; CHEMISTRY
AbstractTo 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.
Language英语
WOS IDWOS:000403561200069
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/152084
Collection中国科学院大连化学物理研究所
Affiliation1.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
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,2017,19:15562-15569.
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,19,15562-15569.
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(2017):15562-15569.
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