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

We study both the rare gas hydride anions, RG–H{sup −} (RG = He–Rn) and Group 2 (Group IIa) metal hydride anions, M{sub IIa}H{sup −} (M{sub IIa} = 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{sup −} and Be–He species are weakly bound, we show that, as with the previously studied BeH{sup −} and MgH{sup −} species, the other M{sub IIa}H{sup −} species are strongly bound, despite the interactions nominally also being between two closed shell species: M(ns{sup 2}) and H{sup −}(1s{sup 2}). 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 M{sub IIa}H{sup −} species than for RG–H{sup −}. Our analyses lead us to conclude that the stronger interaction in the case of the M{sub IIa}H{sup −} species arises from sp and spd hybridization, which allows electronmore » density on the M{sub IIa} atom to move away from the incoming H{sup −}.« less
Authors:
; ;  [1] ;  [2]
  1. School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD (United Kingdom)
  2. Department of Chemistry, University of Utah, Salt Lake City, Utah 84112 (United States)
Publication Date:
OSTI Identifier:
22255070
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 140; Journal Issue: 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
74 ATOMIC AND MOLECULAR PHYSICS; ANIONS; DIPOLES; DISSOCIATION ENERGY; ELECTRON DENSITY; ELECTRONS; HYBRIDIZATION; HYDRIDES; POTENTIAL ENERGY; RARE GAS COMPOUNDS; STRONG INTERACTIONS