About cookies on this site Our websites require some cookies to function properly (required). In addition, other cookies may be used with your consent to analyze site usage, improve the user experience and for advertising. For more information, please review your options. By visiting our website, you agree to our processing of information as described in IBM’sprivacy statement. To provide a smooth navigation, your cookie preferences will be shared across the IBM web domains listed here.
Publication
The Journal of Chemical Physics
Paper
Physical cluster free energy from liquid-state perturbation theory
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. Copyright ©1974 American Institute of Physics.