期刊
JOURNAL OF PHYSICAL CHEMISTRY A
卷 117, 期 8, 页码 1826-1833出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp312230g
关键词
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资金
- SUT-PhD Program [SUT-PhD/01/2554]
- Suranaree University of Technology (SUT)
- National Research University (NRU) Project of Thailand
- Office of the Higher Education Commission
- Mahidol University
An ONIOM-XS MD simulation has been performed to characterize the structure making ability of Na+ in dilute aqueous solution. The region of most interest, i.e, a sphere that includes Na+ and its surrounding water molecules, was treated at the HF level of accuracy using LANL2DZ and DZP basis sets for the ion and waters, respectively, whereas the rest of the system was described by classical pair potentials. Detailed analyzes of the ONIOM-XS MD trajectories clearly show that Na+ is able to order the structure of waters in its surroundings, forming two prevalent Na+(H2O)(5) and Na+(H2O)(6) species. Interestingly, it is observed that these S-fold and &fold coordinated complexes can convert back and forth with some degrees of flexibility, leading to frequent rearrangements of the Na+ hydrates as well as numerous attempts of inner shell water molecules to interchange with waters in the outer region. Such a phenomenon clearly demonstrates the weak structure making ability of Na+ in aqueous solution.
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