HM{sup +} and HM{sup +}‑He (M = Group 2 metal): Chemical or physical interactions?
- Department of Chemistry, University of Utah, Salt Lake City, Utah 84112 (United States)
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.
- OSTI ID:
- 22419861
- Journal Information:
- Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 9 Vol. 141; ISSN JCPSA6; ISSN 0021-9606
- Country of Publication:
- United States
- Language:
- English
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