화학공학소재연구정보센터
Journal of Chemical Physics, Vol.113, No.16, 6815-6821, 2000
Structural and thermodynamic description of supercritical argon with ab initio potentials
The self-consistent integral equation method is applied to calculate the structure and the thermodynamic properties of supercritical argon considered in a recent neutron-scattering experiment by Pfleiderer [J. Chem. Phys. 111, 2641 (1999)]. Two kinds of potentials, different in nature, are used for the calculations. One is an empirical standard potential and the other is founded upon ab initio quantum chemical calculations. The small discrepancies between the two approaches are discussed, and the results are compared to the recent measurements for structure and experimental thermodynamic properties as well.