Effects of three-body interactions on the structure and thermodynamics of liquid krypton

N. Jakse; J. M. Bomont; J. L. Bretonnet

doi:10.1063/1.1469610

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arXiv · cond-mat/0203163

Effects of three-body interactions on the structure and thermodynamics of liquid krypton

N. Jakse·J. M. Bomont·J. L. Bretonnet

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Abstract

Large-scale molecular dynamics simulations are performed to predict the structural and thermodynamic properties of liquid krypton using a potential energy function based on the two-body potential of Aziz and Slaman plus the triple-dipole Axilrod-Teller (AT) potential. By varying the strength of the AT potential we study the influence of three-body contribution beyond the triple-dipole dispersion. It is seen that the AT potential gives an overall good description of liquid Kr, though other contributions such as higher order three-body dispersion and exchange terms cannot be ignored.

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N. Jakse, J. M. Bomont, J. L. Bretonnet. 2002-03-07. Effects of three-body interactions on the structure and thermodynamics of liquid krypton. https://doi.org/10.1063/1.1469610

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