Physical cluster free energy from liquid-state perturbation theory
- 1 January 1974
- journal article
- Published by AIP Publishing in The Journal of Chemical Physics
- Vol. 60 (1) , 246-247
- https://doi.org/10.1063/1.1680775
Abstract
Toxvaerd's extension of the Barker-Henderson perturbation theory to a nonuniform fluid is used to calculate the total free energy of clusters of Lennard-Jones 12–6 atoms. The theory predicts a minimum free energy density profile for two chosen cluster sizes, 43-atoms and 87-atoms, and the free energy values and profiles agree very well with recent Monte Carlo experiments for such clusters.Keywords
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