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 H−(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−.
Skip Nav Destination
Article navigation
28 February 2014
Research Article|
February 25 2014
Comparison of the interactions in the rare gas hydride and Group 2 metal hydride anions
Joe P. Harris;
Joe P. Harris
1School of Chemistry,
University of Nottingham
, University Park, Nottingham NG7 2RD, United Kingdom
Search for other works by this author on:
Daniel R. Manship;
Daniel R. Manship
1School of Chemistry,
University of Nottingham
, University Park, Nottingham NG7 2RD, United Kingdom
Search for other works by this author on:
W. H. Breckenridge;
W. H. Breckenridge
2Department of Chemistry,
University of Utah
, Salt Lake City, Utah 84112, USA
Search for other works by this author on:
Timothy G. Wright
Timothy G. Wright
a)
1School of Chemistry,
University of Nottingham
, University Park, Nottingham NG7 2RD, United Kingdom
Search for other works by this author on:
a)
Author to whom correspondence should be addressed. Electronic mail: [email protected]
J. Chem. Phys. 140, 084304 (2014)
Article history
Received:
December 23 2013
Accepted:
January 31 2014
Citation
Joe P. Harris, Daniel R. Manship, W. H. Breckenridge, Timothy G. Wright; Comparison of the interactions in the rare gas hydride and Group 2 metal hydride anions. J. Chem. Phys. 28 February 2014; 140 (8): 084304. https://doi.org/10.1063/1.4865749
Download citation file:
Pay-Per-View Access
$40.00
Sign In
You could not be signed in. Please check your credentials and make sure you have an active account and try again.
Citing articles via
DeePMD-kit v2: A software package for deep potential models
Jinzhe Zeng, Duo Zhang, et al.
CREST—A program for the exploration of low-energy molecular chemical space
Philipp Pracht, Stefan Grimme, et al.
Evaluation of the MACE force field architecture: From medicinal chemistry to materials science
Dávid Péter Kovács, Ilyes Batatia, et al.
Related Content
HM+ and HM+‑He (M = Group 2 metal): Chemical or physical interactions?
J. Chem. Phys. (September 2014)
The nature of the chemical bond in Be2+, Be2, Be2−, and Be3
J. Chem. Phys. (December 2016)
Ab initio ground-state potential energy functions of beryllium monohydride ions: BeH+ and BeH−
J. Chem. Phys. (September 2013)
HM+–RG complexes (M = group 2 metal; RG = rare gas): Physical vs. chemical interactions
J. Chem. Phys. (April 2015)