Physical cluster free energy from liquid‐state perturbation theory
Physical cluster free energy from liquid‐state perturbation theory
复制标题
液态微扰理论中的物理团簇自由能
DOI：
10.1063/1.1680775
复制
发表时间：
1974
影响因子：
4.4
通讯作者：
J. A. Barker
中科院分区：
文献类型：
--
作者：
F. F. Abraham;Jong K. Lee;J. A. Barker
将Barker-Henderson微扰理论推广到非均匀流体中，计算了Lennard-Jones 12-6原子团簇的总自由能。该理论预测了43个原子和87个原子这两个团簇的最小自由能密度分布，自由能值和分布与最近的蒙特卡罗实验非常吻合。
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.