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oai:recercat.cat:2445/691862025-12-04T20:57:05Zcom_2072_1057col_2072_478796col_2072_478917

Six dimensional propagation of the H2 molecule confined in a Single-walled Carbon Nanotube Mondelo-Martell, Manel Huarte Larrañaga, Fermín Teoria quàntica Hidrogen Nanotubs Quantum theory Hydrogen Nanotubes 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. 2016-02-03T11:46:39Z 2017-08-03T22:01:23Z 2015-08-03 2016-02-03T11:46:39Z info:eu-repo/semantics/article info:eu-repo/semantics/acceptedVersion 0301-0104 https://hdl.handle.net/2445/69186 654146 eng Versió postprint del document publicat a: http://dx.doi.org/10.1016/j.chemphys.2015.07.029 Chemical Physics, 2015, vol. 462, p. 41-50 http://dx.doi.org/10.1016/j.chemphys.2015.07.029 cc-by-nc-nd (c) Elsevier B.V., 2015 http://creativecommons.org/licenses/by-nc-nd/3.0/es info:eu-repo/semantics/openAccess 10 p. application/pdf Elsevier B.V. Articles publicats en revistes (Ciència dels Materials i Química Física)