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- W2624110807 abstract "The structures of microsolvated (LiI)2−(H2O)n (n = 0–6) clusters and their corresponding neutrals were determined using ab initio calculations. One Li-I distance in (LiI)2−(H2O)n abruptly increases at n = 5, thus a I atom is firstly seperated out from the (LiI)2− unit. For the neutrals, the notable elongation of Li-I distances occurs at n = 4, and a I atom prefer to leave the (LiI)2 unit. The charge analyses show that the excess electrons mainly localizes on the terminal Li atom for (LiI)2−(H2O)0-1, whereas charge transfer to water occurs when the number of water reaches 2. The RDG analyses show that Li+-water interactions are dominant, and with the increase of water molecules, the I−-water and water-water interactions are considerably enhanced. The comparison of (LiI)2−(H2O)n and (MI)2−(H2O)n (M = Na, K) indicates that (LiI)2− is more difficult to be pried apart than (MI)2−." @default.
- W2624110807 created "2017-06-15" @default.
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- W2624110807 creator A5059548467 @default.
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- W2624110807 date "2017-09-01" @default.
- W2624110807 modified "2023-10-16" @default.
- W2624110807 title "Microsolvation of lithium iodide dimer studied by ab initio calculations" @default.
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- W2624110807 doi "https://doi.org/10.1016/j.comptc.2017.06.005" @default.
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