Prediction of thermodynamic properties of krypton by Monte Carlo simulation using ab initio interaction potentials

Abstract

The vapor–liquid equilibria of pure krypton were calculated by Gibbs ensemble Monte Carlo simulation using two different ab initio pair potentials. One pair potential was obtained from coupled-cluster calculations, using the CCSD(T) level of theory and two successive correlation consistent basis sets, aug-cc-pVTZ and -pVQZ. The resulting pair potentials were extrapolated to obtain the basis set limit of the interaction energies. The second ab initio potential was taken from literature. It is shown that the coupled-cluster potential leads to a quantitative prediction of second virial coefficients, vapor pressures, and orthobaric densities, if Axilrod–Teller triple-dipole potentials are included in the simulations.