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http://hdl.handle.net/2445/69186
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DC Field | Value | Language |
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dc.contributor.author | Mondelo-Martell, Manel | - |
dc.contributor.author | Huarte Larrañaga, Fermín | - |
dc.date.accessioned | 2016-02-03T11:46:39Z | - |
dc.date.available | 2017-08-03T22:01:23Z | - |
dc.date.issued | 2015-08-03 | - |
dc.identifier.issn | 0301-0104 | - |
dc.identifier.uri | http://hdl.handle.net/2445/69186 | - |
dc.description.abstract | A study on the quantum dynamics of the hydrogen molecule embedded in the hollow cavity of a Single- walled Carbon Nanotube is presented, taking into account for the first time all six degrees of freedom of the confined molecule. A set of initial eigenstates of the trapped H2 molecule are propagated for 500 fs using the State Average Multiconfigurational Time-dependent Hartree approach. An initial linear momentum is added to the hydrogen molecule in order to mimic high temperature behavior, forming an angle of 0° and 45° with respect to the nanotube's axis; an additional propagation is carried out with- out adding any extra momentum. The wave packet dynamics are analyzed using projections and overlap functions in the appropriate degrees of freedom. The study reveals little correlation between the trans- lation of the confined molecule along the nanotube and the remaining degrees of freedom. | - |
dc.format.extent | 10 p. | - |
dc.format.mimetype | application/pdf | - |
dc.language.iso | eng | - |
dc.publisher | Elsevier B.V. | - |
dc.relation.isformatof | Versió postprint del document publicat a: http://dx.doi.org/10.1016/j.chemphys.2015.07.029 | - |
dc.relation.ispartof | Chemical Physics, 2015, vol. 462, p. 41-50 | - |
dc.relation.uri | http://dx.doi.org/10.1016/j.chemphys.2015.07.029 | - |
dc.rights | cc-by-nc-nd (c) Elsevier B.V., 2015 | - |
dc.rights.uri | http://creativecommons.org/licenses/by-nc-nd/3.0/es | - |
dc.source | Articles publicats en revistes (Ciència dels Materials i Química Física) | - |
dc.subject.classification | Teoria quàntica | - |
dc.subject.classification | Hidrogen | - |
dc.subject.classification | Nanotubs | - |
dc.subject.other | Quantum theory | - |
dc.subject.other | Hydrogen | - |
dc.subject.other | Nanotubes | - |
dc.title | Six dimensional propagation of the H2 molecule confined in a Single-walled Carbon Nanotube | - |
dc.type | info:eu-repo/semantics/article | - |
dc.type | info:eu-repo/semantics/acceptedVersion | - |
dc.identifier.idgrec | 654146 | - |
dc.date.updated | 2016-02-03T11:46:39Z | - |
dc.rights.accessRights | info:eu-repo/semantics/openAccess | - |
Appears in Collections: | Articles publicats en revistes (Ciència dels Materials i Química Física) |
Files in This Item:
File | Description | Size | Format | |
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654146.pdf | 3.45 MB | Adobe PDF | View/Open |
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