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Structural and thermodynamic description of supercritical argon with ab initio potentials (2000)

Bomont, Jean-Marc ; Bretonnet, Jean-Louis

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 113 (2000), S. 6815-6821

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: 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 et al. [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. © 2000 American Institute of Physics.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.1290131

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