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Title: 5D quantum dynamics of the H{sub 2}@SWNT system: Quantitative study of the rotational-translational coupling

The dynamics of the dihydrogen molecule when confined in carbon nanotubes with different chiralities and diameters are studied by using a 5 dimensional model considering the most relevant degrees of freedom of the system. The nuclear eigenstates are calculated for an (8,0) and a (5,0) carbon nanotubes by the State-Average Multiconfigurational Time-dependent Hartree, and then studied using qualitative tools (mapping of the total wave functions onto given subspaces) and more rigorous analysis (different kinds of overlaps with reference functions). The qualitative analysis is seen to fail due to a strong coupling between the internal and translational degrees of freedom. Using more accurate tools allows us to gain a deeper insight into the behaviour of confined species.
Authors:
;  [1]
  1. Departament de Química Física and Institut de Química Teòrica i Computacional (IQTCUB),Universitat de Barcelona, C/ Martí i Franqués 1, 08028 Barcelona (Spain)
Publication Date:
OSTI Identifier:
22416177
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 142; Journal Issue: 8; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; 77 NANOSCIENCE AND NANOTECHNOLOGY; CARBON NANOTUBES; CHIRALITY; COUPLING; DEGREES OF FREEDOM; EIGENSTATES; GAIN; HARTREE-FOCK METHOD; HYDROGEN; MAPPING; MOLECULES; TIME DEPENDENCE