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

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

Authors

Joe P. Harris

Hannah Dodson

W.H. Breckenridge

TIMOTHY WRIGHT TIM.WRIGHT@NOTTINGHAM.AC.UK
Professor of Physical and Theoretical Chemistry



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.

Journal Article Type Article
Publication Date Sep 4, 2014
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 0021-9606
Publisher AIP Publishing
Peer Reviewed Peer Reviewed
Volume 141
Issue 9
Article Number 094306
APA6 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), doi:10.1063/1.4894227
DOI https://doi.org/10.1063/1.4894227
Publisher URL http://scitation.aip.org/content/aip/journal/jcp/141/9/10.1063/1.4894227
Copyright Statement Copyright information regarding this work can be found at the following address: http://eprints.nottingh.../end_user_agreement.pdf
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.or...141/9/10.1063/1.4894227

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Copyright Statement
Copyright information regarding this work can be found at the following address: http://eprints.nottingham.ac.uk/end_user_agreement.pdf





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