5D quantum dynamics of the H2@SWNT system: quantitative study of the rotational-translational coupling

The Journal of Chemical Physics
M Mondelo-Martell, Fermín Huarte-Larrañaga

Abstract

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.

References

Jun 1, 1989·Physical Review. B, Condensed Matter·A D Novaco, J P Wroblewski
Jun 11, 2010·ACS Nano·Thomas K NielsenTorben R Jensen
Jan 28, 2012·The Journal of Chemical Physics·Jeremy Schiff, Bill Poirier
Aug 18, 2012·The Journal of Chemical Physics·J Suarez, F Huarte-Larrañaga
Aug 7, 2013·Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences·T RõõmK Komatsu
Jun 7, 2013·Physical Review Letters·Cristian I ContescuNidia C Gallego

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Citations

Jul 28, 2016·The Journal of Physical Chemistry. a·Manel Mondelo-Martell, Fermín Huarte-Larrañaga
Apr 26, 2018·Physical Review Letters·Timothy A StrobelYongqiang Cheng
Sep 3, 2017·The Journal of Chemical Physics·Manel Mondelo-MartellUwe Manthe

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