Publication: 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
Program
KU-Authors
KU Authors
Co-Authors
Bodo, E
Gianturco, F. A.
Yurtsever, M.
Publication Date
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Type
Embargo Status
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Volume Title
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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 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.
Source
Publisher
Taylor and Francis Ltd
Subject
Chemistry, physical and theoretical, Physics, Atomic structure, Molecular dynamics, Chemical engineering
Citation
Has Part
Source
Molecular Physics
Book Series Title
Edition
DOI
10.1080/00268970500190963