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Comparison of the interactions in the rare gas hydride and Group 2 metal hydride anions

Harris, Joe; Manship, Daniel; Breckenridge, William; Wright, Timothy G.

Authors

Joe Harris pcxjh2@exmail.nottingham.ac.uk

Daniel Manship

William Breckenridge breck@chem.utah.edu

Timothy G. Wright Tim.Wright@nottingham.ac.uk

Abstract

We study both the rare gas hydride anions, RG–H− (RG = He–Rn) and Group 2 (Group IIa) metal hydride anions, MIIaH− (MIIa = Be–Ra), calculating potential energy curves at the CCSD(T) level with augmented quadruple and quintuple basis sets, and extrapolating the results to the basis set limit. We report spectroscopic parameters obtained from these curves; additionally, we study the Be–He complex. While the RG–H− and Be–He species are weakly bound, we show that, as with the previously studied BeH− and MgH− species, the other MIIaH− species are strongly bound, despite the interactions nominally also being between two closed shell species: M(ns2) and −(1s2). We gain insight into the interactions using contour plots of the electron density changes and population analyses. For both series, the calculated dissociation energy is significantly less than the ion/induced-dipole attraction term, confirming that electron repulsion is important in these species; this effect is more dramatic for the MIIaH− species than for RG–H−. Our analyses lead us to conclude that the stronger interaction in the case of the MIIaH− species arises from sp and spd hybridization, which allows electron density on the MIIa atom to move away from the incoming H−.

Journal Article Type Article
Publication Date Feb 25, 2014
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 0021-9606
Publisher AIP Publishing
Peer Reviewed Peer Reviewed
Volume 140
Article Number 084304
Institution Citation Harris, J., Manship, D., Breckenridge, W., & Wright, T. G. (2014). Comparison of the interactions in the rare gas hydride and Group 2 metal hydride anions. Journal of Chemical Physics, 140, doi:10.1063/1.4865749
DOI https://doi.org/10.1063/1.4865749
Keywords hydrides, helium, complexes
Publisher URL http://scitation.aip.org/content/aip/journal/jcp/140/8/10.1063/1.4865749
Copyright Statement Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0
Additional Information Copyright 2014 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.

The following article appeared in The journal of chemical physics, v. 140 (084304) and may be found at http://scitation.aip.or...140/8/10.1063/1.4865749

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