Site-site Lennard-Jones potential parameters for N2, O2, H2, CO and CO2

Details Site-site Lennard-Jones potential parameters for N2, O2, H2, CO and CO2 Site-site Lennard-Jones potential parameters for N2, O2, H2, CO and CO2

Apr 1992

adsabs.harvard.edu/cgi-bin/nph-data_query?bibcode=1992jqsrt..47..243b&link_type=abstract

Journal of Quantitative Spectroscopy & Radiative Transfer (ISSN 0022-4073), vol. 47, no. 4, April 1992, p. 243-250.

Physics

65

Gas Viscosity, Intermolecular Forces, Lennard-Jones Potential, Molecular Interactions, Carbon Dioxide, Carbon Monoxide, Hydrogen, Nitrogen, Oxygen

Scientific paper

The classical second-virial coefficients B(T) for identical linear molecules have been calculated exactly by using a potential model that includes site-site Lennard-Jones 12-6 interactions with added dipole and quadrupole interactions. By fitting selected experimental values of B(T) and using up to three different plausible quadrupole moments of the molecules, site-site Lennard-Jones parameters have been determined for N2, O2, H2, CO, and CO2. In addition to electrostatic interactions, a limited spherical harmonics expansion of the site-site potential has also been considered. By using at short range only the isotropic part of this expansion, parameters that are close for N2, O2 and H2 to the exact site-site parameters have been derived. The validity of this approximation in the truncated site-site potential is more questionable for CO and CO2.

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