Six dimensional propagation of the H2 molecule confined in a Single-walled Carbon Nanotube

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 H-2 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 degrees and 45 degrees with respect to the nanotube's axis; an additional propagation is carried out without 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 translation of the confined molecule along the nanotube and the remaining degrees of freedom. (C) 2015 Elsevier B.V. All rights reserved.