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Title: HM{sup +} and HM{sup +}‑He (M = Group 2 metal): Chemical or physical interactions?

We investigate the HM{sup +}‑He complexes (M = Group 2 metal) using quantum chemistry. Equilibrium geometries are linear for M = Be and Mg, and bent for M = Ca–Ra; the explanation for this lies in the differing nature of the highest occupied molecular orbitals in the two sets of complexes. The difference primarily occurs as a result of the formation of the H–M{sup +} bond, and so the HM{sup +} diatomics are also studied as part of the present work. The position of the He atom in the complexes is largely determined by the form of the electron density. HM{sup +}…He binding energies are obtained and are surprisingly high for a helium complex. The HBe{sup +}…He value is almost 3000 cm{sup −1}, which is high enough to suspect contributions from chemical bonding. This is explored by examining the natural orbital density and by population analyses.
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:
22419861
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 9; Other Information: (c) 2014 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; BINDING ENERGY; CHEMICAL BONDS; ELECTRON DENSITY; HELIUM; HELIUM COMPLEXES; INTERACTIONS; METALS