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• W2320062077 abstract "Ab initio calculations were employed to determine the geometry (MP2 level), and dissociation energies [MP2 and RCCSD(T) levels], of the MIIa+–RG2 species, where MIIa is a group 2 metal, Be or Mg, and RG is a rare gas (He–Rn). We compare the results with similar calculations on MIa+–RG2, where MIa is a group 1 metal, Li or Na. It is found that the complexes involving the group 1 metals are linear (or quasilinear), whereas those involving the group 2 metals are bent. We discuss these results in terms of hybridization and the various interactions in these species. Trends in binding energies, De, bond lengths, and bond angles are discussed. We compare the energy required for the removal of a single RG atom from M+–RG2 (De2) with that of the dissociation energy of M+–RG (De1); some complexes have De2 > De1, some have De2 < De1, and some have values that are about the same. We also present relaxed angular cuts through a selection of potential energy surfaces. The trends observed in the geometries and binding energies of these complexes are discussed. Mulliken, natural population, and atoms-in-molecules (AIM) population analyses are performed, and it is concluded that the AIM method is the most reliable, giving results that are in line with molecular orbital diagrams and contour plots; unphysical amounts of charge transfer are suggested by the Mulliken and natural population approaches." @default.
• W2320062077 created "2016-06-24" @default.
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• W2320062077 date "2013-10-02" @default.
• W2320062077 modified "2023-09-28" @default.
• W2320062077 title "Theoretical Study of M⁺–RG₂ (M⁺ = Li, Na, Be, Mg; RG = He–Rn)" @default.
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• W2320062077 doi "https://doi.org/10.1021/jp4075652" @default.
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