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 str uctures 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 syst ems 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 e xtensive range of radial/angular coordinates of the two-dimensional PESs which describe rigid rotor molecular dopants interacting with one He partner.
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 / Bodo, Enrico; Gianturco, Francesco Antonio; E., Yurtsever; M., Yurtsever. - In: MOLECULAR PHYSICS. - ISSN 0026-8976. - STAMPA. - 103:(2005), pp. 3223-3231. [10.1080/00268970500190963]
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
BODO, Enrico;GIANTURCO, Francesco Antonio;
2005
Abstract
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 str uctures 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 syst ems 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 e xtensive range of radial/angular coordinates of the two-dimensional PESs which describe rigid rotor molecular dopants interacting with one He partner.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.