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...
| Main Authors: | , , , , |
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| Format: | Article |
| Published: |
American Chemical Society
2015
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| Online Access: | https://eprints.nottingham.ac.uk/30384/ |