Neutral and ionic dopants in helium clusters: Interaction forces for the Li2 (a3Σu+-He and Li 2+ (X2Σg+-He complexes

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

doi:10.1080/00268970500190963

Neutral and ionic dopants in helium clusters: Interaction forces for the Li₂ (a³Σ_u⁺-He and Li ₂⁺ (X²Σ_g⁺-He complexes

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

^*Corresponding author for this work

Department of Chemistry

Research output: Contribution to journal › Article › peer-review

14 Citations (Scopus)

Abstract

The potential energy surface (PES) describing the interactions between and 4 He 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 and of the ionized Li 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.

Original language	English
Pages (from-to)	3223-3231
Number of pages	9
Journal	Molecular Physics
Volume	103
Issue number	24
DOIs	https://doi.org/10.1080/00268970500190963
Publication status	Published - 20 Dec 2005

Funding

We acknowledge financial support from Rome ‘‘La Sapienza’’ Scientific Committee, the CASPUR supercomputing Centre, the MUIR National Projects FIRB and PRIN.

Funders	Funder number
CASPUR supercomputing Centre

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10.1080/00268970500190963

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title = "Neutral and ionic dopants in helium clusters: Interaction forces for the Li2 (a3Σu+-He and Li 2+ (X2Σg+-He complexes",

abstract = "The potential energy surface (PES) describing the interactions between and 4 He 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 and of the ionized Li 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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T2 - Interaction forces for the Li2 (a3Σu+-He and Li 2+ (X2Σg+-He complexes

AU - Bodo, E.

AU - Gianturco, F. A.

AU - Yurtsever, E.

AU - Yurtsever, M.

PY - 2005/12/20

Y1 - 2005/12/20

N2 - The potential energy surface (PES) describing the interactions between and 4 He 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 and of the ionized Li 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.

AB - The potential energy surface (PES) describing the interactions between and 4 He 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 and of the ionized Li 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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ER -

Neutral and ionic dopants in helium clusters: Interaction forces for the Li₂ (a³Σ_u⁺-He and Li ₂⁺ (X²Σ_g⁺-He complexes

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