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

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

2002-03-07

arxiv.org/abs/cond-mat/0203163v1

Physics

Condensed Matter

Soft Condensed Matter

11 pages, 3 figures, LaTeX, to appear in J. Chem. Phys

Scientific paper

10.1063/1.1469610

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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