Quantum states of molecular hydrogen and its isotopes in single-walled carbon nanotubes.
Quantum mechanical energy levels are computed for the hydrogen molecule and its homonuclear isotopes confined within nanotubes of various sizes and structures. A realistic many-body potential is used to compute the interactions between the atoms of the diatomic and the nanotube carbons. Two translational and two rotational degrees of freedom are treated explicitly. Zero-pressure quantum sieving selectivities are computed from the energy levels. The effects of including both translation and rotation are discussed. The effect of confinement on the ortho/para splitting of hydrogen is also discussed.
- Research Organization:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC02-06CH11357
- OSTI ID:
- 961315
- Report Number(s):
- ANL/CHM/JA-46555; JPCBFK; TRN: US201011%%588
- Journal Information:
- J. Phys. Chem. B, Vol. 107, Issue 47 ; Nov. 27, 2003; ISSN 1089-5647
- Country of Publication:
- United States
- Language:
- ENGLISH
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