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本文用量子化学方法研究了若干熔盐-液体金属溶液的微观结构.证明Li溶入LiF熔盐中形成Li_(n+1)~(n+)或Li_(n+2)~(n+)一类原子簇离子.LiF溶入液体Li后Li~+离子空轨道参与金属键电子离域,离域能是Li和LiF熔体互相溶解的推动力.量子化学计算表明Mg_2~(2+)不如 Mg~+和Mg_2~+稳定.质谱实验亦证明 Mg~+和Mg_2~+的存在而不能发现Mg_2~(2+).据此讨论了Mg在含Mg~(2+)熔盐中溶解的机理。
In this paper, the quantum chemical method was used to study the microstructure of several molten salt-liquid metal solutions. It is proved that Li dissolves into the LiF molten salt to form Li (n + 1) ~ (n +) or Li_ (n + 2) ~ Li ions dissolve into liquid Li, and Li ~ + ion orbitals participate in delocalization of metal bonds, which is the driving force for the dissolution of Li and LiF melt. Quantum chemical calculations show that Mg 2 2+ is not as good as Mg ~ + And Mg_2 ~ +. Mass spectrometry experiments also proved that Mg ~ (2+) could not be found in the presence of Mg ~ + and Mg_2 ~ +. The mechanism of dissolution of Mg in molten Mg ~ (2+) .