Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn)

Andrejeva, Anna; Gardner, Adrian M.; Graneek, Jack B.; Breckenridge, William; Wright, Timothy G.

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.

Citation

Andrejeva, A., Gardner, A. M., Graneek, J. B., Breckenridge, W., & Wright, T. G. (2015). Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn). Journal of Physical Chemistry A, 119(23), https://doi.org/10.1021/jp511817g

• Journal Article Type: Article
• Publication Date: Jan 29, 2015
• Deposit Date: Oct 5, 2015
• Publicly Available Date: Oct 5, 2015
• Journal: Journal of Physical Chemistry A
• Print ISSN: 1089-5639
• Electronic ISSN: 1089-5639
• Publisher: American Chemical Society
• Peer Reviewed: Peer Reviewed
• Volume: 119
• Issue: 23
• DOI: https://doi.org/10.1021/jp511817g
• Public URL: https://nottingham-repository.worktribe.com/output/742274
• Publisher URL: http://pubs.acs.org/doi/full/10.1021/jp511817g