Department of Chemistry2024-11-0920050026-897610.1080/002689705001909632-s2.0-30544451027http://dx.doi.org/10.1080/00268970500190963https://hdl.handle.net/20.500.14288/10587The potential energy surface (PES) describing the interactions between Li-2((1)Sigma(u)(+)) and He-4 and an extensive study of the energies and structures of a set of small clusters, Li-2(He)(n), were reported in a previous series of publications. In the present work, the same analysis is extended to the case of the excited Li-2(a(3)Sigma(u)(+)) and of the ionized Li-2(+) (X(2)Sigma(g)(+)) moiety. Calculated interaction potentials for the two title systems and the corresponding fitting of the computed points are shown. 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 PESs which describe rigid rotor molecular dopants interacting with one He partner.Chemistry, physical and theoreticalPhysicsAtomic structureMolecular dynamicsChemical engineeringJournal Article1362-3028234467600001Q39871