화학공학소재연구정보센터
Journal of Chemical Physics, Vol.108, No.17, 7152-7160, 1998
Calculating free energies of Lennard-Jones clusters using the effective diffused potential
We use a previously presented method to calculate thermodynamic properties of Lennard-Jones microclusters. We obtain approximate values for the free energy and internal energy by solving a variational equation for the probability distribution with an ansatz of a suitable form. We apply this method to small clusters from five to eight atoms. The results for the calculated quantities are in excellent agreement with earlier calculations.