Obtaining accurate pressure second virial coefficients for methane from an ab initio pair potential

Gay, David H.; Dai, Houfeng; Beck, Donald R.
December 1991
Journal of Chemical Physics;12/15/1991, Vol. 95 Issue 12, p9106
Academic Journal
The pressure second virial coefficients, including fourth-order many-body effects, have been calculated for methane and are found to agree with the experiment on the average, to 2.8% over the temperature range 110–623 K using the basis set of Sadlej. This is a major improvement over the usual 30%–40% accuracy of ab initio potentials and also has been attained by us for H2O. Monte Carlo simulations have also been performed with the potential and a C–C radial distribution function and the internal energy is obtained. The latter (-0.0757 eV/molecule) is in good agreement with experiment (-0.0738 eV/molecule).


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