skip to main content
OSTI.GOV title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: 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}
}