We provide a consistent set of interaction energy curves for the group 2 (IIA) and group 12 (IIB) metal cation/rare gas complexes, M⁺–RG, where M⁺ = Be⁺–Ra⁺ and Zn⁺–Hg⁺ and RG = He–Rn. We report spectroscopic constants derived from these, compare them with available data, and discuss trends in the values. We gain insight into the interactions that occur using a range of approaches: reduced potential energy curves; charge and population analyses; molecular orbital diagrams and contour plots; and Birge–Sponer plots. Although sp hybridization occurs in the Be⁺–RG, Mg⁺–RG and group 12 M⁺–RG complexes, this appears to be minimal and covalency is the main aspect of the interaction. However, major sd hybridization occurs in the heavier group 2 M⁺–RG systems, which increases their interaction energies but there is minimal covalency. Examination of Birge–Sponer plots reveals significant curvature in many cases, which we ascribe to the changing amounts of hybridization or covalency as a function of internuclear separation. This suggests why the use of a simple electrostatics-based model potential to describe the interactions is inadequate.

中文翻译：

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第 2 族和第 12 族金属阳离子/稀有气体配合物中的杂化和共价

我们为第 2 族 (IIA) 和第 12 族 (IIB) 金属阳离子/稀有气体配合物 M ⁺ –RG 提供了一组一致的相互作用能曲线，其中 M ⁺ = Be ⁺ –Ra ⁺和 Zn ⁺ –Hg ⁺和RG = He–Rn。我们报告从这些衍生的光谱常数，将它们与可用数据进行比较，并讨论值的趋势。我们使用一系列方法深入了解发生的相互作用：降低势能曲线；收费和人口分析；分子轨道图和等高线图；和 Birge-Sponer 图。虽然 sp 杂化发生在 Be ⁺ –RG、Mg ⁺ –RG 和 12 M ⁺-RG 配合物，这似乎是最小的，共价是相互作用的主要方面。然而，主要的 sd 杂交发生在较重的 2 M ⁺ -RG 系统中，这增加了它们的相互作用能，但共价键最小。Birge-Sponer 图的检查揭示了在许多情况下显着的曲率，我们将其归因于作为核间分离函数的杂化或共价的变化量。这表明为什么使用简单的基于静电的模型势来描述相互作用是不够的。