Photoelectron Spectroscopy and ab initio Calculations of Li(H2O)(n)(-) and Cs(H2O)(n)(-) (n=1-6) Clusters

	Photoelectron Spectroscopy and ab initio Calculations of Li(H2O)(n)(-) and Cs(H2O)(n)(-) (n=1-6) Clusters
	Zeng, Zhen 2; Liu, Cheng-Wen 1; Hou, Gao-Lei 2; Feng, Gang 2; Xu, Hong-Guang 2; Gao, Yi Qin 1; Zheng, Wei-Jun 2
刊名	JOURNAL OF PHYSICAL CHEMISTRY A
	2015-03-26
卷号	119 期号:12 页码:2845-2856
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.
收录类别	SCI
语种	英语
公开日期	2015-11-03
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/28501]
专题	化学研究所_分子反应动力学实验室
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
推荐引用方式 GB/T 7714	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.
APA	Zeng, Zhen.,Liu, Cheng-Wen.,Hou, Gao-Lei.,Feng, Gang.,Xu, Hong-Guang.,...&Zheng, Wei-Jun.(2015).Photoelectron Spectroscopy and ab initio Calculations of Li(H2O)(n)(-) and Cs(H2O)(n)(-) (n=1-6) Clusters.JOURNAL OF PHYSICAL CHEMISTRY A,119(12),2845-2856.
MLA	Zeng, Zhen,et al."Photoelectron Spectroscopy and ab initio Calculations of Li(H2O)(n)(-) and Cs(H2O)(n)(-) (n=1-6) Clusters".JOURNAL OF PHYSICAL CHEMISTRY A 119.12(2015):2845-2856.