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Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn)

Andrejeva, Anna; Gardner, Adrian M.; Graneek, Jack B.; Breckenridge, William; Wright, Timothy G.

Authors

Anna Andrejeva

Adrian M. Gardner adrian.gardner@nottingham.ac.uk

Jack B. Graneek

William Breckenridge breck@chem.utah.edu

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



Abstract

Ab initio calculations were employed to investigate M+ RG2 species, where M+ = Ca, Sr, Ba and Ra and RG= He–Rn. Geometries have been optimized, and cuts through the potential energy surfaces containing each global minimum have been calculated at the MP2 level of theory, employing triple-ζ quality basis sets. The interaction energies for these complexes were calculated employing the RCCSD(T) level of theory with quadruple-ζ quality basis sets. Trends in binding energies, De, equilibrium bond lengths, Re, and bond angles are discussed and rationalized by analyzing the electronic density. Mulliken, natural population, and atoms-in-molecules (AIM) population analyses are presented. It is found that some of these complexes involving the heavier Group 2 metals are bent whereas others are linear, deviating from observations for the corresponding Be and Mg metal-containing complexes, which have all previously been found to be bent. The results are discussed in terms of orbital hybridization and the different types of interaction present in these species.

Journal Article Type Article
Publication Date Jan 29, 2015
Journal Journal of Physical Chemistry A
Print ISSN 1089-5639
Electronic ISSN 1089-5639
Publisher American Chemical Society
Peer Reviewed Peer Reviewed
Volume 119
Issue 23
APA6 Citation Andrejeva, A., Gardner, A. M., Graneek, J. B., Breckenridge, W., & Wright, T. G. (2015). Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn). Journal of Physical Chemistry A, 119(23), doi:10.1021/jp511817g
DOI https://doi.org/10.1021/jp511817g
Publisher URL http://pubs.acs.org/doi/full/10.1021/jp511817g
Copyright Statement Copyright information regarding this work can be found at the following address: http://eprints.nottingh.../end_user_agreement.pdf

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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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