Obtaining accurate pressure second virial coefficients for methane from an ab initio pair potential
Document Type
Article
Publication Date
1-1-1991
Abstract
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 H 2O. 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). © 1991 American Institute of Physics.
Publication Title
The Journal of Chemical Physics
Recommended Citation
Gay, D.,
Dai, H.,
&
Beck, D.
(1991).
Obtaining accurate pressure second virial coefficients for methane from an ab initio pair potential.
The Journal of Chemical Physics,
95(12), 9106-9114.
http://doi.org/10.1063/1.461189
Retrieved from: https://digitalcommons.mtu.edu/michigantech-p/8951