HM+ and HM+?He (M = Group 2 metal): chemical or physical interactions?

Harris, Joe P.; Dodson, Hannah; Breckenridge, W.H.; Wright, Timothy G.

Abstract

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.

Citation

Harris, J. P., Dodson, H., Breckenridge, W., & Wright, T. G. (2014). HM+ and HM+?He (M = Group 2 metal): chemical or physical interactions?. Journal of Chemical Physics, 141(9), Article 094306. https://doi.org/10.1063/1.4894227

• Journal Article Type: Article
• Publication Date: Sep 4, 2014
• Deposit Date: Jul 3, 2015
• Publicly Available Date: Jul 3, 2015
• Journal: Journal of Chemical Physics
• Print ISSN: 0021-9606
• Electronic ISSN: 0021-9606
• Publisher: American Institute of Physics
• Peer Reviewed: Peer Reviewed
• Volume: 141
• Issue: 9
• Article Number: 094306
• DOI: https://doi.org/10.1063/1.4894227
• Public URL: https://nottingham-repository.worktribe.com/output/737000
• Publisher URL: http://scitation.aip.org/content/aip/journal/jcp/141/9/10.1063/1.4894227
• Additional Information: Copyright 2014 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics.; ; The following article appeared in The journal of chemical physics, v. 141, 094306 (2014) and may be found at http://scitation.aip.org/content/aip/journal/jcp/141/9/10.1063/1.4894227