Quantum states of molecular hydrogen and its isotopes in single-walled carbon nanotubes.
Abstract
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.
- Authors:
- Publication Date:
- Research Org.:
- Argonne National Lab. (ANL), Argonne, IL (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC)
- OSTI Identifier:
- 961315
- Report Number(s):
- ANL/CHM/JA-46555
Journal ID: ISSN 1089-5647; JPCBFK; TRN: US201011%%588
- DOE Contract Number:
- DE-AC02-06CH11357
- Resource Type:
- Journal Article
- Journal Name:
- J. Phys. Chem. B
- Additional Journal Information:
- Journal Volume: 107; Journal Issue: 47 ; Nov. 27, 2003; Journal ID: ISSN 1089-5647
- Country of Publication:
- United States
- Language:
- ENGLISH
- Subject:
- 08 HYDROGEN; ATOMS; CARBON; CONFINEMENT; DEGREES OF FREEDOM; ENERGY LEVELS; HYDROGEN; HYDROGEN ISOTOPES; INTERACTIONS; ISOTOPES; MOLECULES; NANOTUBES; ROTATION
Citation Formats
Lu, T, Goldfield, E M, Gray, S K, Chemistry, and Wayne State Univ. Quantum states of molecular hydrogen and its isotopes in single-walled carbon nanotubes.. United States: N. p., 2003.
Web. doi:10.1021/jp030601n.
Lu, T, Goldfield, E M, Gray, S K, Chemistry, & Wayne State Univ. Quantum states of molecular hydrogen and its isotopes in single-walled carbon nanotubes.. United States. https://doi.org/10.1021/jp030601n
Lu, T, Goldfield, E M, Gray, S K, Chemistry, and Wayne State Univ. 2003.
"Quantum states of molecular hydrogen and its isotopes in single-walled carbon nanotubes.". United States. https://doi.org/10.1021/jp030601n.
@article{osti_961315,
title = {Quantum states of molecular hydrogen and its isotopes in single-walled carbon nanotubes.},
author = {Lu, T and Goldfield, E M and Gray, S K and Chemistry and Wayne State Univ.},
abstractNote = {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.},
doi = {10.1021/jp030601n},
url = {https://www.osti.gov/biblio/961315},
journal = {J. Phys. Chem. B},
issn = {1089-5647},
number = 47 ; Nov. 27, 2003,
volume = 107,
place = {United States},
year = {Thu Nov 27 00:00:00 EST 2003},
month = {Thu Nov 27 00:00:00 EST 2003}
}
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