Neutral and ionic dopants in helium clusters: interaction forces for the $Li_2(a^3Σ_u^+)-He$ and $Li_2^+(X^2Σ_g^+)-He$

Details Neutral and ionic dopants in helium clusters: interaction forces for the $Li_2(a^3Σ_u^+)-He$ and $Li_2^+(X^2Σ_g^+)-He$ Neutral and ionic dopants in helium clusters: interaction forces for the $Li_2(a^3Σ_u^+)-He$ and $Li_2^+(X^2Σ_g^+)-He$

2005-06-06

arxiv.org/abs/physics/0506047v1

Physics

Chemical Physics

Scientific paper

10.1080/00268970500190963

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.

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