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Title: HM{sup +}–RG complexes (M = group 2 metal; RG = rare gas): Physical vs. chemical interactions

Previous work on the HM{sup +}–He complexes (M = Be–Ra) has been extended to the cases of the heavier rare gas atoms, HM{sup +}–RG (RG = Ne–Rn). Optimized geometries and harmonic vibrational frequencies have been calculated using MP2 theory and quadruple-ζ quality basis sets. Dissociation energies for the loss of the rare gas atom have been calculated at these optimized geometries using coupled cluster with single and double excitations and perturbative triples, CCSD(T)theory, extrapolating interaction energies to the basis set limit. Comparisons are made between the present data and the previously obtained helium results, as well as to those of the bare HM{sup +} molecules; furthermore, comparisons are made to the related M{sup +}–RG and M{sup 2+}–RG complexes. Partial atomic charge analyses have also been undertaken, and these used to test a simple charge-induced dipole model. Molecular orbital diagrams are presented together with contour plots of the natural orbitals from the quadratic configuration with single and double excitations (QCISD) density. The conclusion is that the majority of these complexes are physically bound, with very little sharing of electron density; however, for M = Be, and to a lesser extent M = Mg, some evidence for chemical effects is seen inmore » HM{sup +}–RG complexes involving RG atoms with the higher atomic numbers.« 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:
22415671
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 15; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ATOMS; CHEMICAL PROPERTIES; COMPARATIVE EVALUATIONS; DIPOLES; DISSOCIATION ENERGY; ELECTRON DENSITY; EXCITATION; GEOMETRY; HELIUM; HELIUM COMPLEXES; MOLECULAR ORBITAL METHOD; MOLECULES; NEON; RADON