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Title: 5D quantum dynamics of the H2@SWNT system: Quantitative study of the rotational-translational coupling
Author: Mondelo Martell, Manel
Huarte Larrañaga, Fermín
Keywords: Nanotubs
Teoria quàntica
Quantum theory
Issue Date: 25-Feb-2015
Publisher: American Institute of Physics
Abstract: The dynamics of the dihydrogen molecule when confined in carbon nanotubes with different chiral- ities 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.
Note: Reproducció del document publicat a:
It is part of: Journal of Chemical Physics, 2015, vol. 142, p. 84304-84304-15
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ISSN: 0021-9606
Appears in Collections:Articles publicats en revistes (Ciència dels Materials i Química Física)

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