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Hybridization and covalency in the Group 2 and Group 12 metal cation/rare gas complexes

Tuttle, William; Harris, Joe; Zheng, Yu; Breckenridge, William; Wright, Timothy


William Tuttle

Joe Harris

Yu Zheng

William Breckenridge

Professor of Physical and Theoretical Chemistry


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.


Tuttle, W., Harris, J., Zheng, Y., Breckenridge, W., & Wright, T. (2018). Hybridization and covalency in the Group 2 and Group 12 metal cation/rare gas complexes. Journal of Physical Chemistry A, doi:10.1021/acs.jpca.8b07139. ISSN 1089-5639

Journal Article Type Article
Acceptance Date Aug 31, 2018
Online Publication Date Aug 31, 2018
Publication Date Aug 31, 2018
Deposit Date Sep 3, 2018
Publicly Available Date Sep 1, 2019
Print ISSN 1089-5639
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Publisher URL


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