Quantum dynamics study of the hydrogen molecule confined in singlewalled carbon nanotubes
Document typeConference report
PublisherBarcelona Supercomputing Center
Rights accessOpen Access
In the present work a full-dimensional study of the dynamics of a hydrogen molecule confined in a narrow Single-walled Carbon Nanotube (SWCNT) is performed by using the Multi-configurational Time-dependent Hartree approach. New insights on the coupling between the different degrees of freedom of the molecule during the diffusion along the nanotube are found and discussed.
CitationMondelo-Martell, M.; Huarte-Larrañaga, F. Quantum dynamics study of the hydrogen molecule confined in singlewalled carbon nanotubes. A: "BSC Doctoral Symposium (2nd: 2015: Barcelona)". 2nd ed. Barcelona: Barcelona Supercomputing Center, 2015, p. 95-96.