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题名: Photoelectron Spectroscopy and ab initio Calculations of Li(H2O)(n)(-) and Cs(H2O)(n)(-) (n=1-6) Clusters
作者: Zeng, Zhen2;  Liu, Cheng-Wen1;  Hou, Gao-Lei2;  Feng, Gang2;  Xu, Hong-Guang2;  Gao, Yi Qin1;  Zheng, Wei-Jun2
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2015-03-26
DOI: 10.1021/jp512177j
卷: 119, 期:12, 页:2845-2856
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: The Li(H2O)(n)(-) and Cs(H2O)(n)(-) (n = 0-6) clusters were studied using anion photoelectron spectroscopy combined with ab initio calculations. It was found that Li tends to be surrounded by water molecules with no water-water H-bonds being formed in the first hydration shell; while Cs sticks on the surface of water-water H-bonds network. The Li atom in its anionic or neutral state is surrounded by four water molecules through Li-O interactions within the first hydration shell; while the case of Cs is different. For the anionic Cs(H2O)(n)(-) clusters, two types of structures, namely H-end and O-end structures, were identified, with nearly degenerate energies. For the neutral Cs(H2O)(n) clusters, only O-end structures exist and the first hydration shell of the Cs atom has four water molecules. The different hydration nature of Li and Cs atoms can be ascribed to the delicate balance between the alkali metal-water interactions and the water-water interactions as well as the effect of excess electron.
关键词[WOS]: DENSITY-FUNCTIONAL THEORY ;  DOPED WATER CLUSTERS ;  MICROSCOPIC SOLVATION PROCESS ;  GROUP 1 METAL ;  INFRARED-SPECTROSCOPY ;  PHOTODISSOCIATION SPECTROSCOPY ;  MOLECULAR-DYNAMICS ;  M(H2O)(N) M=LI ;  GAS-PHASE ;  COMPLEXES
语种: 英语
WOS记录号: WOS:000351971400012
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/146137
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.Peking Univ, Beijing Natl Lab Mol Sci, Inst Theoret & Computat Chem, Coll Chem & Mol Engn, Beijing 100871, Peoples R China
2.Chinese Acad Sci, Beijing Natl Lab Mol Sci, State Key Lab Mol React Dynam, Inst Chem, Beijing 100190, Peoples R China

Recommended Citation:
Zeng, Zhen,Liu, Cheng-Wen,Hou, Gao-Lei,et al. Photoelectron Spectroscopy and ab initio Calculations of Li(H2O)(n)(-) and Cs(H2O)(n)(-) (n=1-6) Clusters[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2015,119(12):2845-2856.
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