Mondelo-Martell, ManelHuarte Larrañaga, Fermín2016-02-032017-08-032015-08-030301-0104https://hdl.handle.net/2445/69186A 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.10 p.application/pdfengcc-by-nc-nd (c) Elsevier B.V., 2015http://creativecommons.org/licenses/by-nc-nd/3.0/esTeoria quànticaHidrogenNanotubsQuantum theoryHydrogenNanotubesinfo:eu-repo/semantics/article6541462016-02-03info:eu-repo/semantics/openAccess