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| ID:
668293.0,
MPI für Dynamik und Selbstorganisation / Molekulare Wechselwirkung |
| A Density Functional Study of the Structure of Small OCS at He-3(N) Clusters |
| Authors: | Toennies, Jan Peter; Navarro, Jesus; Mateo, David; Pi, Marti | | Language: | English | | Date of Publication (YYYY-MM-DD): | 2013-01-28 | | Title of Journal: | JOURNAL OF CHEMICAL PHYSICS | | Journal Abbrev.: | J. Chem. Phys. | | Volume: | 138 | | Issue / Number: | 4 | | Sequence Number of Article: | 044321 | | Review Status: | Internal review | | Audience: | Experts Only | | Abstract / Description: | 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. | | Free Keywords: | density functional theory, excited states, ground states, helium, infrared spectra, molecular clusters, molecular configurations, molecular moments, organic compounds | | External Publication Status: | published | | Document Type: | Article |
| Communicated by: | Folkert Müller-Hoissen | | Affiliations: | MPI für Dynamik und Selbstorganisation/Molekulare Wechselwirkung
| | Identifiers: | URL:http://dx.doi.org/10.1063/1.4788828
ISSN:0021-9606 | |
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