Title:
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Six dimensional propagation of the H2 molecule confined in a Single-walled Carbon Nanotube
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Author:
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Mondelo Martell, Manel; Huarte Larrañaga, Fermín
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Other authors:
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Universitat de Barcelona |
Abstract:
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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. |
Subject(s):
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-Teoria quàntica -Hidrogen -Nanotubs -Quantum theory -Hydrogen -Nanotubes |
Rights:
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cc-by-nc-nd (c) Elsevier B.V., 2015
info:eu-repo/semantics/embargoedAccess
http://creativecommons.org/licenses/by-nc-nd/3.0/es |
Document type:
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Article Article - Accepted version |
Published by:
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Elsevier B.V.
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