DICP OpenIR
Photoelectron Spectroscopy and ab initio Calculations of Li(H2O)(n)(-) and Cs(H2O)(n)(-) (n=1-6) Clusters
Zeng, Zhen2; Liu, Cheng-Wen1; Hou, Gao-Lei2; Feng, Gang2; Xu, Hong-Guang2; Gao, Yi Qin1; Zheng, Wei-Jun2
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
2015-03-26
DOI10.1021/jp512177j
Volume119Issue:12Pages:2845-2856
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordDENSITY-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
AbstractThe 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.
Language英语
WOS IDWOS:000351971400012
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/146137
Collection中国科学院大连化学物理研究所
Affiliation1.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
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.
Files in This Item:
There are no files associated with this item.
Related Services
Recommend this item
Bookmark
Usage statistics
Export to Endnote
Google Scholar
Similar articles in Google Scholar
[Zeng, Zhen]'s Articles
[Liu, Cheng-Wen]'s Articles
[Hou, Gao-Lei]'s Articles
Baidu academic
Similar articles in Baidu academic
[Zeng, Zhen]'s Articles
[Liu, Cheng-Wen]'s Articles
[Hou, Gao-Lei]'s Articles
Bing Scholar
Similar articles in Bing Scholar
[Zeng, Zhen]'s Articles
[Liu, Cheng-Wen]'s Articles
[Hou, Gao-Lei]'s Articles
Terms of Use
No data!
Social Bookmark/Share
All comments (0)
No comment.
 

Items in the repository are protected by copyright, with all rights reserved, unless otherwise indicated.