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  A Density Functional Study of the Structure of Small OCS at He-3(N) Clusters

Toennies, J. P., Navarro, J., Mateo, D., & Pi, M. (2013). A Density Functional Study of the Structure of Small OCS at He-3(N) Clusters. JOURNAL OF CHEMICAL PHYSICS, 138(4): 044321. Retrieved from http://dx.doi.org/10.1063/1.4788828.

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 Urheber:
Toennies, Jan Peter1, Autor           
Navarro, Jesus, Autor
Mateo, David, Autor
Pi, Marti, Autor
Affiliations:
1Emeritus Group Molecular Interactions, Max Planck Institute for Dynamics and Self-Organization, Max Planck Society, ou_2063297              

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Schlagwörter: density functional theory, excited states, ground states, helium, infrared spectra, molecular clusters, molecular configurations, molecular moments, organic compounds
 Zusammenfassung: Kohn-Sham density functional calculations are reported for the structures of clusters consisting of a carbonyl sulfide (OCS) molecule with N = 1, 8, 18, and 40 attached 3He atoms. The N = 1 cluster ground state is highly localized at the molecular waist (donut ring position), but for higher levels of excitation becomes increasingly delocalized. The first magic cluster with 8 atoms has a significant density at both ends of the molecule in addition to the donut ring. With N = 18 3He atoms the molecule is enclosed by a magic number closed shell. Another magic stable structure consisting of two nearly isotropically spherical closed shells is found at N = 40. A comparison with calculations for the same sized 4He clusters show some important similarities, e.g., pile up at the donut ring position but altogether a more diffuse, less anisotropic structure. These results are discussed in the light of the recently analyzed infrared spectra measured in large pure 3He droplets (N ≈ 1.2 × 104) [B. Sartakov, J. P. Toennies, and A. F. Vilesov, J. Chem. Phys. 136, 134316 (2012)]10.1063/1.3697475. The moments of inertia of the 11 atom spherical shell structure, which is consistent with the experimental spectrum, lies between the predicted moments of inertia for N = 8 and N = 18 clusters. Overall the calculations reveal that the structures and energies of small doped 3He are only slightly more diffuse and less energetic than the same 4He clusters.

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Sprache(n): eng - English
 Datum: 2013-01-28
 Publikationsstatus: Erschienen
 Seiten: -
 Ort, Verlag, Ausgabe: -
 Inhaltsverzeichnis: -
 Art der Begutachtung: Interne Begutachtung
 Identifikatoren: eDoc: 668293
URI: http://dx.doi.org/10.1063/1.4788828
 Art des Abschluß: -

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Titel: JOURNAL OF CHEMICAL PHYSICS
  Alternativer Titel : J. Chem. Phys.
Genre der Quelle: Zeitschrift
 Urheber:
Affiliations:
Ort, Verlag, Ausgabe: -
Seiten: - Band / Heft: 138 (4) Artikelnummer: 044321 Start- / Endseite: - Identifikator: ISSN: 0021-9606