Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn)
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 ba...
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| Format: | Article |
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American Chemical Society
2015
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| Online Access: | https://eprints.nottingham.ac.uk/30384/ |
| _version_ | 1848793973672378368 |
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| author | Andrejeva, Anna Gardner, Adrian M. Graneek, Jack B. Breckenridge, William Wright, Timothy G. |
| author_facet | Andrejeva, Anna Gardner, Adrian M. Graneek, Jack B. Breckenridge, William Wright, Timothy G. |
| author_sort | Andrejeva, Anna |
| building | Nottingham Research Data Repository |
| collection | Online Access |
| description | 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. |
| first_indexed | 2025-11-14T19:08:48Z |
| format | Article |
| id | nottingham-30384 |
| institution | University of Nottingham Malaysia Campus |
| institution_category | Local University |
| last_indexed | 2025-11-14T19:08:48Z |
| publishDate | 2015 |
| publisher | American Chemical Society |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | nottingham-303842020-05-04T16:59:57Z https://eprints.nottingham.ac.uk/30384/ 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. 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. American Chemical Society 2015-01-29 Article PeerReviewed Andrejeva, Anna, Gardner, Adrian M., Graneek, Jack B., Breckenridge, William and Wright, Timothy G. (2015) Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn). Journal of Physical Chemistry A, 119 (23). pp. 5995-6005. ISSN 1089-5639 http://pubs.acs.org/doi/full/10.1021/jp511817g doi:10.1021/jp511817g doi:10.1021/jp511817g |
| spellingShingle | Andrejeva, Anna Gardner, Adrian M. Graneek, Jack B. Breckenridge, William Wright, Timothy G. Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn) |
| title | Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn) |
| title_full | Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn) |
| title_fullStr | Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn) |
| title_full_unstemmed | Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn) |
| title_short | Theoretical study of M+ RG2: (M+= Ca, Sr, Ba and Ra; RG= He–Rn) |
| title_sort | theoretical study of m+ rg2: (m+= ca, sr, ba and ra; rg= he–rn) |
| url | https://eprints.nottingham.ac.uk/30384/ https://eprints.nottingham.ac.uk/30384/ https://eprints.nottingham.ac.uk/30384/ |