The potential energy surface (PES) describing the interactions between $\mathrm{ Li_{ 2}(^{ 1}\Sigma_{ u}^{ +})}$ and $\mathrm{ ^{ 4}He}$ and an extensive study of the energies and structures of a set of small clusters, $\mathrm{ Li_{ 2}(He)_{ n}}$, have been presented by us in a previous series of publications [1-3]. In the present work we want to extend the same analysis to the case of the excited $\mathrm{ Li_{ 2}}(a^{ 3}\Sigma_{ u}^{ +})$ and of the ionized Li$_{ 2}^{ +}(X^{ 2}\Sigma_{ g}^{ +})$ moiety. We thus show here calculated interaction potentials for the two title systems and the corresponding fitting of the computed points. For both surfaces the MP4 method with cc-pV5Z basis sets has been used to generate an extensive range of radial/angular coordinates of the two dimensional PES's which describe rigid rotor molecular dopants interacting with one He partner.
Categories: physics.chem-ph physics.atm-clus