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Initial hydration behavior of sodium iodide dimer: photoelectron spectroscopy and ab initio calculations
Li, Ren-Zhong1,2,3; Hou, Gao-Lei2; Liu, Cheng-Wen4; Xu, Hong-Guang2; Zhao, Xiang3; Gao, Yi Qin4; Zheng, Wei-Jun2
Source PublicationPHYSICAL CHEMISTRY CHEMICAL PHYSICS
2016-01-07
ISSN1463-9076
DOI10.1039/c5cp05550d
Volume18Issue:1Pages:557-565
Indexed BySCI
SubtypeArticle
WOS HeadingsScience & Technology ; Physical Sciences
WOS SubjectChemistry, Physical ; Physics, Atomic, Molecular & Chemical
WOS Research AreaChemistry ; Physics
WOS KeywordWATER CLUSTERS ; ION-PAIRS ; PHOTODISSOCIATION DYNAMICS ; DISSOLVING MECHANISM ; MOLECULAR-STRUCTURE ; SALT-SOLUTIONS ; BASIS-SET ; NAI ; NACL ; ASSOCIATION
AbstractWe investigated (Nal)(2)(-)(H2O)(n) (n = 0-6) clusters to examine the initial sotvation process of (Nal)(2) in water, using negative ion photoelectron spectroscopy and theoretical calculations. The structures of these clusters and their neutrals were determined by comparing ab initio calculations with experimental results. It is found that bare (Nal)(2)(-) is a L-shaped structure and the corresponding neutral is a rhombus. In (Nal)(2)(-)(H2O), the water molecule prefers to interact with the middle Na atom of the L-shaped (Nal)(2)(-). For (Nal)(2)(-)(H2O)(n) clusters with n = 2-3, two types of structures are nearly degenerate in energy: one is L-shaped and the other is pyramid-shaped. As for (Nal)(2)(-)(H2O), with n = 4-6, the dominant structures are pyramid-shaped. For the anionic clusters, one of the Na-I distances increases abruptly when n = 2; for the neutral clusters, rapid lengthening of the Na-I distances occurs when n = 4. Additionally, analyses of the reduced density gradient were carried out, and the results reveal that Na4+-water interactions dominate in (Nal)(2)(-)(H2O)(n) for n <= 4, whereas I--water and water water interactions are significantly enhanced when n increases to 5.
Language英语
WOS IDWOS:000368755500058
PublisherROYAL SOC CHEMISTRY
Citation statistics
Document Type期刊论文
Identifierhttp://cas-ir.dicp.ac.cn/handle/321008/171325
Collection中国科学院大连化学物理研究所
Corresponding AuthorZhao, Xiang; Gao, Yi Qin; Zheng, Wei-Jun
Affiliation1.Xian Polytech Univ, Coll Elect & Informat, Xian 710048, 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
3.Xi An Jiao Tong Univ, Sch Sci, Inst Chem Phys, Xian 710049, Peoples R China
4.Peking Univ, Coll Chem & Mol Engn, Inst Theoret & Computat Chem, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China
Recommended Citation
GB/T 7714
Li, Ren-Zhong,Hou, Gao-Lei,Liu, Cheng-Wen,et al. Initial hydration behavior of sodium iodide dimer: photoelectron spectroscopy and ab initio calculations[J]. PHYSICAL CHEMISTRY CHEMICAL PHYSICS,2016,18(1):557-565.
APA Li, Ren-Zhong.,Hou, Gao-Lei.,Liu, Cheng-Wen.,Xu, Hong-Guang.,Zhao, Xiang.,...&Zheng, Wei-Jun.(2016).Initial hydration behavior of sodium iodide dimer: photoelectron spectroscopy and ab initio calculations.PHYSICAL CHEMISTRY CHEMICAL PHYSICS,18(1),557-565.
MLA Li, Ren-Zhong,et al."Initial hydration behavior of sodium iodide dimer: photoelectron spectroscopy and ab initio calculations".PHYSICAL CHEMISTRY CHEMICAL PHYSICS 18.1(2016):557-565.
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