Six dimensional propagation of the H 2 molecule confined in a Single-walled Carbon Nanotube

Chemical Physics(2015)

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摘要
•First 6 dimensional quantum dynamics calculations for the H2@SWCNT system.•The outcome of the propagation is studied using projections and overlap functions.•The results suggest only a weak coupling between the z dimension and the remaining 5.
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关键词
Hydrogen,Carbon Nanotubes,Storage devices,Quantum dynamics,Confinement effects
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