【摘 要】
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Investigation of the atomic/molecular interactions of cations,anions and water is of great significance in biology,marine chemistry and atmospheric sciences
【机 构】
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College of Chemistry and Molecular Engineering,Peking University
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Investigation of the atomic/molecular interactions of cations,anions and water is of great significance in biology,marine chemistry and atmospheric sciences.In the current study,we used salt-water clusters LiI(H2O)n,CsI(H2O)n and NaCl(H2O)n as model systems to investigate the micro-solvation of the three ion pairs in water.Our recently developed Integrating Tempering Sampling method was utilized to overcome the structure sampling difficulty of the large clusters.Subsequently,based on the identified low-energy structures,density functional theory(DFT)calculations employing LC-(o)PBE functional were performed,to investigate the different solvation characteristics of the three ion pairs in water(See the procedure in FIG 1).
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