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Title:Theoretical Study Of M+—rg2 (m+ = Ca — Ra; Rg = He — Rn)
Author(s):Andrejeva, Anna
Contributor(s):Wright, Tim; Breckenridge, William; Plowright, Richard; Graneek, Jack B; Gardner, Adrian
Subject(s):Metal containing
Abstract:\textit{Ab initio} calculations were employed to investigate M$^{+}$—RG$_{2}$ species. Trends in binding energies, \textit{D}$_{e}$, bond lengths, and bond angles are discussed and rationalised by analysing the electronic wavefunction. Mulliken, natural population, and atoms-in-molecules (AIM) population analyses are performed. It is found that some complexes are linear whereas others are bent. Those results are discussed in terms of hybridization and the various interactions present in these species. The work is a continuation from a previously published study\footnote{A. Andrejeva, A. M. Gardner, J. B. Graneek, R. J. Plowright, W. H. Breckenridge and T. G. Wright, J. Phys. Chem. A., 117, 13578 (2013)} where Group 2 Be$^{+}$—RG$_{2}$ and Mg$^{+}$—RG$_{2}$ species are investigated and compared with Group 1 Li$^{+}$—RG$_{2}$ and Na$^{+}$—RG$_{2}$ species.
Issue Date:2014-06-17
Publisher:International Symposium on Molecular Spectroscopy
Citation Info:Andrejeva, A.; Wright, T.; Breckenridge, W.; Plowright, R.; Graneek, J.B.; Gardner, A. THEORETICAL STUDY OF M+—RG2 (M+ = CA — RA; RG = HE — RN). Proceedings of the International Symposium on Molecular Spectroscopy, Urbana, IL, June 16-21, 2014. DOI: 10.15278/isms.2014.TK16
Genre:Conference Paper / Presentation
Rights Information:Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License.
Date Available in IDEALS:2014-09-17

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