HM+ and HM+‑He (M = Group 2 metal): chemical or physical interactions?
We investigate the HM+–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...
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| Format: | Article |
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American Institute of Physics
2014
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| Online Access: | https://eprints.nottingham.ac.uk/28797/ |
| _version_ | 1848793644357648384 |
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| author | Harris, Joe P. Dodson, Hannah Breckenridge, W.H. Wright, Timothy G. |
| author_facet | Harris, Joe P. Dodson, Hannah Breckenridge, W.H. Wright, Timothy G. |
| author_sort | Harris, Joe P. |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | We investigate the HM+–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+ bond, and so the HM+ 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+. . . He binding energies are obtained and are surprisingly high for a helium complex. The HBe+. . . He value is almost 3000 cm−1, which is high enough to suspect contributions from chemical bonding. This is explored by examining the natural orbital density and by population analyses. |
| first_indexed | 2025-11-14T19:03:34Z |
| format | Article |
| id | nottingham-28797 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:03:34Z |
| publishDate | 2014 |
| publisher | American Institute of Physics |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-287972020-05-04T16:54:35Z https://eprints.nottingham.ac.uk/28797/ HM+ and HM+‑He (M = Group 2 metal): chemical or physical interactions? Harris, Joe P. Dodson, Hannah Breckenridge, W.H. Wright, Timothy G. We investigate the HM+–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+ bond, and so the HM+ 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+. . . He binding energies are obtained and are surprisingly high for a helium complex. The HBe+. . . He value is almost 3000 cm−1, which is high enough to suspect contributions from chemical bonding. This is explored by examining the natural orbital density and by population analyses. American Institute of Physics 2014-09-04 Article PeerReviewed Harris, Joe P., Dodson, Hannah, Breckenridge, W.H. and Wright, Timothy G. (2014) HM+ and HM+‑He (M = Group 2 metal): chemical or physical interactions? Journal of Chemical Physics, 141 (9). 094306/1-094306/9. ISSN 0021-9606 http://scitation.aip.org/content/aip/journal/jcp/141/9/10.1063/1.4894227 doi:10.1063/1.4894227 doi:10.1063/1.4894227 |
| spellingShingle | Harris, Joe P. Dodson, Hannah Breckenridge, W.H. Wright, Timothy G. HM+ and HM+‑He (M = Group 2 metal): chemical or physical interactions? |
| title | HM+ and HM+‑He (M = Group 2 metal): chemical or physical interactions? |
| title_full | HM+ and HM+‑He (M = Group 2 metal): chemical or physical interactions? |
| title_fullStr | HM+ and HM+‑He (M = Group 2 metal): chemical or physical interactions? |
| title_full_unstemmed | HM+ and HM+‑He (M = Group 2 metal): chemical or physical interactions? |
| title_short | HM+ and HM+‑He (M = Group 2 metal): chemical or physical interactions? |
| title_sort | hm+ and hm+‑he (m = group 2 metal): chemical or physical interactions? |
| url | https://eprints.nottingham.ac.uk/28797/ https://eprints.nottingham.ac.uk/28797/ https://eprints.nottingham.ac.uk/28797/ |