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Adsorption of water molecules on sodium chloride trimer
Liu, Cheng-Wen1; Hou, Gao-Lei2; Zheng, Wei-Jun2; Gao, Yi Qin1,3
关键词Nacl-water Cluster Integrated Tempering Sampling Water-doped Sodium Chloride Water AdsorptiOn On Nacl
刊名THEORETICAL CHEMISTRY ACCOUNTS
2014-08-12
DOI10.1007/s00214-014-1550-1
133期:10
收录类别SCI
文章类型Article
WOS标题词Science & Technology ; Physical Sciences
类目[WOS]Chemistry, Physical
研究领域[WOS]Chemistry
关键词[WOS]NEGATIVE-ION FORMATION ; AB-INITIO CALCULATIONS ; SEA-SALT ; DISPERSION CORRECTIONS ; CHARGE SEPARATION ; AQUEOUS-SOLUTIONS ; ALKALI-HALIDES ; CLUSTERS ; NACL ; DYNAMICS
英文摘要The hydration of NaCl has been widely studied and believed to be important for understanding the mechanisms of salt dissolution in water and the formation of ice nucleus, cloud, and atmospheric aerosols. However, understanding on the poly-NaCl ion pair interacting with water is very limited. Here, we investigated the adsorption of water molecules on (NaCl)(3), using both theoretical calculations and anion photoelectron spectroscopy measurements. The calculated vertical detachment energies and the experimental ones agree well with each other. Furthermore, we found that, for neutral (NaCl)(3)(H2O) (n) (n = 2-7) clusters, the water-doped cuboid and structures formed by adding water molecules on the Na-Cl edges of the cuboid are energetically favored; water molecules preferentially bind to the Na-Cl edge if the NaCl ion pair has larger partial charges than others. We also found the anionic structures are more various compared with neutral ones, and the Na+ and Cl- ions are hydrated more easily in the anionic clusters than in the corresponding neutrals.
语种英语
WOS记录号WOS:000340547500001
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文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/145800
专题中国科学院大连化学物理研究所
作者单位1.Peking Univ, Coll Chem & Mol Engn, Inst Theoret & Computat Chem, Beijing Natl Lab Mol Sci, Beijing 100871, Peoples R China
2.Chinese Acad Sci, Inst Chem, State Key Lab Mol React Dynam, Beijing Natl Lab Mol Sci, Beijing 100190, Peoples R China
3.Peking Univ, Biodynam Opt Imaging Ctr BIOPIC, Beijing 100871, Peoples R China
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Liu, Cheng-Wen,Hou, Gao-Lei,Zheng, Wei-Jun,et al. Adsorption of water molecules on sodium chloride trimer[J]. THEORETICAL CHEMISTRY ACCOUNTS,2014,133(10).
APA Liu, Cheng-Wen,Hou, Gao-Lei,Zheng, Wei-Jun,&Gao, Yi Qin.(2014).Adsorption of water molecules on sodium chloride trimer.THEORETICAL CHEMISTRY ACCOUNTS,133(10).
MLA Liu, Cheng-Wen,et al."Adsorption of water molecules on sodium chloride trimer".THEORETICAL CHEMISTRY ACCOUNTS 133.10(2014).
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