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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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Conference |
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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 |
Leal, A.; Mateo, D.; Pi, M.; Barranco, M.; Navarro, J. |
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Title |
The structure of mixed He-3-He-4 droplets doped with OCS: A density functional approach |
Type |
Journal Article |
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Year |
2013 |
Publication |
Journal of Chemical Physics |
Abbreviated Journal |
J. Chem. Phys. |
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Volume |
139 |
Issue |
17 |
Pages |
174308 - 6pp |
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Keywords |
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Abstract |
We have investigated the structure and energetics of mixed He-3-He-4 droplets doped with a carbonyl sulfide molecule within a density functional approach considering a small but finite temperature of 0.1 K. The molecule is treated as an external field to which the helium droplet is attached. The energetics and appearance of these droplets are discussed for selected numbers of helium atoms, identifying the first magic numbers of the fermionic component. |
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Address |
[Leal, Antonio; Mateo, David; Pi, Marti; Barranco, Manuel] Univ Barcelona, Fac Fis, Dept ECM, E-08028 Barcelona, Spain |
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Corporate Author |
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Thesis |
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Publisher |
Amer Inst Physics |
Place of Publication |
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Editor |
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Language |
English |
Summary Language |
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Original Title |
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ISSN |
0021-9606 |
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Expedition |
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Conference |
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Notes |
WOS:000326922300022 |
Approved |
no |
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Is ISI |
yes |
International Collaboration |
no |
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Call Number |
IFIC @ pastor @ |
Serial |
1658 |
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Author |
Ancilotto, F.; Barranco, M.; Navarro, J.; Pi, M. |
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Title |
A Density Functional Approach to Para-hydrogen at Zero Temperature |
Type |
Journal Article |
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Year |
2016 |
Publication |
Journal of Low Temperature Physics |
Abbreviated Journal |
J. Low Temp. Phys. |
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Volume |
185 |
Issue |
1-2 |
Pages |
26-38 |
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Keywords |
Solid and liquid bulk para-hydrogen; Small para-hydrogen clusters; Density functional theory |
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Abstract |
We have developed a density functional (DF) built so as to reproduce either the metastable liquid or the solid equation of state of bulk para-hydrogen, as derived from quantum Monte Carlo zero temperature calculations. As an application, we have used it to study the structure and energetics of small para-hydrogen clusters made of up to molecules. We compare our results for liquid clusters with diffusion Monte Carlo (DMC) calculations and find a fair agreement between them. In particular, the transition found within DMC between hollow-core structures for small N values and center-filled structures at higher N values is reproduced. The present DF approach yields results for (pH) clusters indicating that for small N values a liquid-like character of the clusters prevails, while solid-like clusters are instead energetically favored for . |
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Address |
[Ancilotto, Francesco] Dipartimento Fis & Astron Galileo Galilei, Padua, Italy, Email: manuel@ecm.ub.edu |
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Publisher |
Springer/Plenum Publishers |
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English |
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Series Issue |
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Edition |
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ISSN |
0022-2291 |
ISBN |
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Medium |
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Area |
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Expedition |
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Conference |
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Notes |
WOS:000382142000003 |
Approved |
no |
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Is ISI |
yes |
International Collaboration |
yes |
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Call Number |
IFIC @ pastor @ |
Serial |
2814 |
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Author |
de Azcarraga, J.A.; Izquierdo, J.M.; Picon, M. |
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Title |
Contractions of Filippov algebras |
Type |
Journal Article |
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Year |
2011 |
Publication |
Journal of Mathematical Physics |
Abbreviated Journal |
J. Math. Phys. |
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Volume |
52 |
Issue |
1 |
Pages |
013516 - 24pp |
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Keywords |
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Abstract |
We introduce in this paper the contractions B-c of n-Lie (or Filippov) algebras B and show that they have a semidirect structure as their n = 2 Lie algebra counterparts. As an example, we compute the nontrivial contractions of the simple A(n+1) Filippov algebras. By using the. Inonu-Wigner and the generalized Weimar-Woods contractions of ordinary Lie algebras, we compare (in the B = A(n+1) simple case) the Lie algebras Lie B-c (the Lie algebra of inner endomorphisms of B-c) with certain contractions (Lie B)(IW) and (Lie B)(W-W) of the Lie algebra Lie B associated with B. |
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Address |
[de Azcarraga, Jose A.; Picon, Moises] Univ Valencia, Dept Theoret Phys, E-46100 Valencia, Spain, Email: j.a.de.azcarraga@ific.uv.es |
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Publisher |
Amer Inst Physics |
Place of Publication |
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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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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-2488 |
ISBN |
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Medium |
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Area |
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Expedition |
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Conference |
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Notes |
ISI:000286898400034 |
Approved |
no |
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Is ISI |
yes |
International Collaboration |
yes |
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Call Number |
IFIC @ pastor @ |
Serial |
574 |
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| Permanent link to this record |
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Author |
de Azcarraga, J.A.; Izquierdo, J.M. |
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Title |
On a class of n-Leibniz deformations of the simple Filippov algebras |
Type |
Journal Article |
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Year |
2011 |
Publication |
Journal of Mathematical Physics |
Abbreviated Journal |
J. Math. Phys. |
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Volume |
52 |
Issue |
2 |
Pages |
023521 - 13pp |
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Keywords |
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Abstract |
We study the problem of infinitesimal deformations of all real, simple, finite-dimensional Filippov (or n-Lie) algebras, considered as a class of n-Leibniz algebras characterized by having an n-bracket skewsymmetric in its n-1 first arguments. We prove that all n > 3 simple finite-dimensional Filippov algebras (FAs) are rigid as n-Leibniz algebras of this class. This rigidity also holds for the Leibniz deformations of the semisimple n = 2 Filippov (i.e., Lie) algebras. The n = 3 simple FAs, however, admit a nontrivial one-parameter infinitesimal 3-Leibniz algebra deformation. We also show that the n >= 3 simple Filippov algebras do not admit nontrivial central extensions as n-Leibniz algebras of the above class. |
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Address |
[de Azcarraga, Jose A.] Univ Valencia, Dept Theoret Phys, E-46100 Burjassot, Valencia, Spain, Email: j.a.de.azcarraga@ific.uv.es |
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Corporate Author |
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Thesis |
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Publisher |
Amer Inst Physics |
Place of Publication |
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Editor |
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Language |
English |
Summary Language |
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Original Title |
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Series Editor |
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Series Title |
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Abbreviated Series Title |
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Series Volume |
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Series Issue |
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Edition |
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ISSN |
0022-2488 |
ISBN |
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Medium |
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Area |
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Expedition |
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Conference |
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Notes |
ISI:000287811800050 |
Approved |
no |
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Is ISI |
yes |
International Collaboration |
no |
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Call Number |
IFIC @ pastor @ |
Serial |
558 |
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| Permanent link to this record |
