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Neutral and ionic dopants in helium clusters: interaction forces for the Li-2(a(3)sigma(+)(u))-He and Li-2(+)(x-2 sigma(+)(g))-He complexes

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Bodo, E
Gianturco, F. A.
Yurtsever, M.

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The 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.

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Taylor and Francis Ltd

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Chemistry, physical and theoretical, Physics, Atomic structure, Molecular dynamics, Chemical engineering

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Molecular Physics

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10.1080/00268970500190963

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