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Title: Six dimensional propagation of the H2 molecule confined in a Single-walled Carbon Nanotube
Author: Mondelo Martell, Manel
Huarte Larrañaga, Fermín
Keywords: Teoria quàntica
Quantum theory
Issue Date: 3-Aug-2015
Publisher: Elsevier B.V.
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.
Note: Versió postprint del document publicat a:
It is part of: Chemical Physics, 2015, vol. 462, p. 41-50
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ISSN: 0301-0104
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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