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Si us plau utilitzeu sempre aquest identificador per citar o enllaçar aquest document: https://hdl.handle.net/2445/69186
Six dimensional propagation of the H2 molecule confined in a Single-walled Carbon Nanotube
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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.
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MONDELO-MARTELL, Manel and HUARTE LARRAÑAGA, Fermín. Six dimensional propagation of the H2 molecule confined in a Single-walled Carbon Nanotube. Chemical Physics. 2015. Vol. 462, num. 41-50. ISSN 0301-0104. [consulted: 19 of August of 2026]. Available at: https://hdl.handle.net/2445/69186