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Theoretical Study of M(+)-RG2: (M(+) = Ca, Sr, Ba, and Ra; RG = He-Rn)
Anna Andrejeva1, Adrian M Gardner1, Jack B Graneek1
1†School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, U.K.
Abstract:
Ab initio calculations were employed to investigate M(+)-RG2 species, where M(+) = Ca, Sr, Ba, and Ra and RG = He-Rn. Geometries have been optimized, and cuts through the potential energy surfaces containing each global minimum have been calculated at the MP2 level of theory, employing triple-ζ quality basis sets. The interaction energies for these complexes were calculated employing the RCCSD(T) level of theory with quadruple-ζ quality basis sets. Trends in binding energies, De, equilibrium bond lengths, Re, and bond angles are discussed and rationalized by analyzing the electronic density. Mulliken, natural population, and atoms-in-molecules (AIM) population analyses are presented. It is found that some of these complexes involving the heavier group 2 metals are bent whereas others are linear, deviating from observations for the corresponding Be and Mg metal-containing complexes, which have all previously been found to be bent. The results are discussed in terms of orbital hybridization and the different types of interaction present in these species.
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