Theoretical Study Of M+—rg2 (m+ = Ca — Ra; Rg = He — Rn)

Andrejeva, Anna

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https://hdl.handle.net/2142/51094 Copy

Description

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

Issue Date

2014-06-17

Keyword(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.

Publisher

International Symposium on Molecular Spectroscopy

Type of Resource

text

Language

English

Permalink

http://hdl.handle.net/2142/51094

DOI

https://doi.org/10.15278/isms.2014.TK16

Copyright and License Information

Copyright 2014 by the authors. Licensed under a Creative Commons Attribution 4.0 International License. http://creativecommons.org/licenses/by/4.0/

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