A theoretical study of metastable dianions and dications has been carried out at the CCSD(T)//MP2 level. MX₃²⁻ and LX₄²⁻ (M=Li and Na, L=Be and Mg, X=F and Cl) have been considered as dianions, M₃X²⁺ (M=Li and Na, X=F and Cl), YH₃²⁺ and ZH₄²⁺ (Y=F and Cl and Z=O, S) as dications. Minima structures are found in all cases, but they are less stable than the corresponding dissociated pair of mono‐ions. The dissociation profile of the molecules in two mono‐ions has been explored showing in all cases a maximum that prevent their spontaneous dissociation. The strength and nature of the chemical bond in the dianions and dications have been analyzed with the QTAIM, NBO and LMOEDA method and compared to the corresponding monoanions and monocations.

中文翻译：

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亚稳离子和阳离子。

在CCSD（T）// MP2级别上进行了亚稳态双阴离子和双价药物的理论研究。MX ₃ ^2-和LX ₄ ^2-（M = Li和Na，L = Be和Mg，X = F和Cl）被认为是双阴离子，M ₃ X ²⁺（M = Li和Na，X = F和Cl），YH ₃ ²⁺和ZH ₄ ²⁺（Y = F且Cl和Z = O，S）作为指示。在所有情况下都可以找到最小结构，但它们的稳定性要低于相应的解离的单离子对。研究了两个单离子中分子的解离曲线，在所有情况下均显示出阻止其自发解离的最大值。用QTAIM，NBO和LMOEDA方法分析了阴离子和双金属中化学键的强度和性质，并与相应的单阴离子和单阳离子进行了比较。