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dc.contributor.author | Pérez de Tudela, Ricardo | - |
dc.contributor.author | Márquez-Mijares, Maykel | - |
dc.contributor.author | González-Lezana, Tomás | - |
dc.contributor.author | Roncero, Octavio | - |
dc.contributor.author | Miret-Artés, Salvador | - |
dc.contributor.author | Delgado Barrio, Gerardo | - |
dc.contributor.author | Villarreal, Pablo | - |
dc.date.accessioned | 2010-10-05T14:00:17Z | - |
dc.date.available | 2010-10-05T14:00:17Z | - |
dc.date.issued | 2010-06-23 | - |
dc.identifier.citation | The journal of chemical physics, 132 (24): 244303 (2010) | en_US |
dc.identifier.issn | 0021-9606 | - |
dc.identifier.uri | http://hdl.handle.net/10261/28203 | - |
dc.description | 10 pags. ; 7 figs. | en_US |
dc.description.abstract | The Ar3 system has been studied between T = 0 K and T = 40 K by means of a path-integral Monte Carlo (PIMC) method. The behavior of the average energy in terms of the temperature has been explained by comparison with results obtained with the thermal averaged rovibrational spectra estimated via: (i) a quantum mechanical method based on distributed Gaussian functions for the interparticle distances and (ii) an analytical model which precisely accounts for the participation of the dissociative continua Ar2+Ar and Ar+Ar+Ar. Beyond T ∼ 20 K, the system explores floppier configurations than the rigid equilateral geometry, as linear and Ar–Ar2-like arrangements, and fragmentates around T ∼ 40 K. A careful investigation of the specific heat in terms of a confining radius in the PIMC calculation seems to discard a proper phase transition as in larger clusters, in apparent contradiction with previous reports of precise values for a liquid-gas transition. The onset of this noticeable change in the dynamics of the trimer occurs, however, at a remarkably low value of the temperature in comparison with Arn systems formed with more Ar atoms. Quantum mechanical effects are found of relevance at T ≤ 15 K, with both energies and radial distributions obtained with a quantum PIMC deviating from the corresponding classical results, thus precluding exclusively classical approaches for a precise description of the system at this low temperature range. | en_US |
dc.description.sponsorship | This work has been funded by the MEC (Spain) under Project Nos. FIS2007-62006 and CTQ2007-62898. We would like to thank Professor Julius Jellinek for fruitful and interesting discussions. The calculations have been performed at Centro de Cálculo (IFF), CTI (CSIC), and Cesga (the Supercomputer Center of Galicia). | en_US |
dc.format.extent | 671715 bytes | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | en_US |
dc.publisher | American Institute of Physics | en_US |
dc.rights | openAccess | en_US |
dc.subject | Argon | en_US |
dc.subject | Liquid-vapour transformations | en_US |
dc.subject | Molecular clusters | en_US |
dc.subject | Molecular configurations | en_US |
dc.subject | Monte Carlo methods | en_US |
dc.subject | Quantum theory | en_US |
dc.subject | Rotational-vibrational states | en_US |
dc.subject | Specific heat | en_US |
dc.title | A path-integral Monte Carlo study of a small cluster: The Ar trimer | en_US |
dc.type | artículo | en_US |
dc.identifier.doi | 10.1063/1.3445773 | - |
dc.description.peerreviewed | Peer reviewed | en_US |
dc.relation.publisherversion | http://dx.doi.org/10.1063/1.3445773 | en_US |
dc.type.coar | http://purl.org/coar/resource_type/c_6501 | es_ES |
item.openairetype | artículo | - |
item.openairecristype | http://purl.org/coar/resource_type/c_18cf | - |
item.grantfulltext | open | - |
item.fulltext | With Fulltext | - |
item.languageiso639-1 | en | - |
item.cerifentitytype | Publications | - |
Aparece en las colecciones: | (CFMAC-IFF) Artículos |
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