dorsal/arxiv
View SchemaNeutral and ionic dopants in helium clusters: interaction forces for the $Li_2(a^3\Sigma_u^+)-He$ and $Li_2^+(X^2\Sigma_g^+)-He$
| Authors | E. Bodo, F. A. Gianturco, E. Yurtsever, M. Yurtsever |
|---|---|
| Categories | |
| ArXiv ID | physics/0506047 |
| URL | https://arxiv.org/abs/physics/0506047 |
| DOI | 10.1080/00268970500190963 |
Abstract
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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"abstract": "The potential energy surface (PES) describing the interactions between\n$\\mathrm{Li_{2}(^{1}\\Sigma_{u}^{+})}$ and $\\mathrm{^{4}He}$ and an extensive\nstudy of the energies and structures of a set of small clusters,\n$\\mathrm{Li_{2}(He)_{n}}$, have been presented by us in a previous series of\npublications [1-3]. In the present work we want to extend the same analysis to\nthe case of the excited $\\mathrm{Li_{2}}(a^{3}\\Sigma_{u}^{+})$ and of the\nionized Li$_{2}^{+}(X^{2}\\Sigma_{g}^{+})$ moiety. We thus show here calculated\ninteraction potentials for the two title systems and the corresponding fitting\nof the computed points. For both surfaces the MP4 method with cc-pV5Z basis\nsets has been used to generate an extensive range of radial/angular coordinates\nof the two dimensional PES\u0027s which describe rigid rotor molecular dopants\ninteracting with one He partner.",
"arxiv_id": "physics/0506047",
"authors": [
"E. Bodo",
"F. A. Gianturco",
"E. Yurtsever",
"M. Yurtsever"
],
"categories": [
"physics.chem-ph",
"physics.atm-clus"
],
"doi": "10.1080/00268970500190963",
"title": "Neutral and ionic dopants in helium clusters: interaction forces for the $Li_2(a^3\\Sigma_u^+)-He$ and $Li_2^+(X^2\\Sigma_g^+)-He$",
"url": "https://arxiv.org/abs/physics/0506047"
},
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