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.
Adrian M. Gardner email@example.com
Jack B. Graneek
William Breckenridge firstname.lastname@example.org
TIMOTHY WRIGHT TIM.WRIGHT@NOTTINGHAM.AC.UK
Professor of Physical and Theoretical Chemistry
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|
|Publisher||American Chemical Society|
|Peer Reviewed||Peer Reviewed|
|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|
|Copyright Statement||Copyright information regarding this work can be found at the following address: http://eprints.nottingh.../end_user_agreement.pdf|
Copyright information regarding this work can be found at the following address: http://eprints.nottingham.ac.uk/end_user_agreement.pdf