Comparison of the interactions in the rare gas hydride and Group 2 metal hydride anions
Harris, Joe; Manship, Daniel; Breckenridge, William; Wright, Timothy G.
TIMOTHY WRIGHT TIM.WRIGHT@NOTTINGHAM.AC.UK
Professor of Physical and Theoretical Chemistry
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−.
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
|Journal Article Type||Article|
|Publication Date||Feb 25, 2014|
|Deposit Date||May 26, 2015|
|Publicly Available Date||May 26, 2015|
|Journal||Journal of Chemical Physics|
|Peer Reviewed||Peer Reviewed|
|Keywords||hydrides, helium, complexes|
|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.org/content/aip/journal/jcp/140/8/10.1063/1.4865749
Copyright information regarding this work can be found at the following address: http://creativecommons.org/licenses/by/4.0