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Author  |
Mateo, D.; Pi, M.; Navarro, J.; Toennies, J.P. |
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Title |
A density functional study of the structure of small OCS@He-3(N) clusters |
Type |
Journal Article |
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Year |
2013 |
Publication |
Journal of Chemical Physics |
Abbreviated Journal |
J. Chem. Phys. |
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Volume |
138 |
Issue |
4 |
Pages |
044321 - 8pp |
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Keywords |
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Abstract |
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 He-3 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 He-3 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 He-4 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 He-3 droplets (N approximate to 1.2 x 10(4)) [B. Sartakov, J. P. Toennies, and A. F. Vilesov, J. Chem. Phys. 136, 134316 (2012)]. 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 He-3 are only slightly more diffuse and less energetic than the same He-4 clusters. |
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Address |
[Mateo, David; Pi, Marti] Univ Barcelona, Fac Fis, Dept ECM, E-08028 Barcelona, Spain |
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Publisher |
Amer Inst Physics |
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English |
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ISSN |
0021-9606 |
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Notes |
WOS:000314725900038 |
Approved |
no |
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Is ISI |
yes |
International Collaboration |
yes |
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Call Number |
IFIC @ pastor @ |
Serial |
1337 |
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Author |
Warnecke, S.; Sevryuk, M.B.; Ceperley, D.M.; Toennies, J.P.; Guardiola, R.; Navarro, J. |
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Title |
The structure of para-hydrogen clusters |
Type |
Journal Article |
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Year |
2010 |
Publication |
European Physical Journal D |
Abbreviated Journal |
Eur. Phys. J. D |
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Volume |
56 |
Issue |
3 |
Pages |
353-358 |
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Keywords |
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Abstract |
The path integral Monte Carlo calculated radial distributions of para-hydrogen clusters (p-H-2) N consisting of N = 4-40 molecules interacting via a Lennard-Jones potential at T = 1.5 K show evidence for additional peaks compared to radial distributions calculated by diffusion Monte Carlo (T = 0 K) and path integral Monte Carlo at T <= 0.5 K. The difference in structures is attributed to quantum delocalization at the lowest temperature. The new structures at finite temperatures appear to be consistent with classical structures calculated for an effective Morse potential, which in order to account for the large zero point energy, is substantially softer than the Lennard-Jones potential. |
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Address |
[Warnecke, S.; Sevryuk, M. B.; Toennies, J. P.] Max Planck Inst Dynam & Self Org, D-37073 Gottingen, Germany, Email: navarro@ific.uv.es |
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Publisher |
Springer |
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Language |
English |
Summary Language |
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Original Title |
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Series Editor |
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Abbreviated Series Title |
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Edition |
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ISSN |
1434-6060 |
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Notes |
ISI:000274327600008 |
Approved |
no |
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Is ISI |
yes |
International Collaboration |
yes |
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Call Number |
IFIC @ elepoucu @ |
Serial |
505 |
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