On the connection between the reference interaction site model integral equation theory and the partial wave expansion of the molecular Ornstein–Zernike equation
On the connection between the reference interaction site model integral equation theory and the partial wave expansion of the molecular Ornstein–Zernike equation
复制标题
论参考相互作用位点模型积分方程理论与分子Ornstein-Zernike方程部分波展开的联系
DOI：
10.1063/1.479746
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发表时间：
1999
影响因子：
4.4
通讯作者：
S. Iwata
中科院分区：
文献类型：
--
作者：
S. Ten;S. Iwata
基于分子Ornstein-Zernike(OZ)方程的分波展开，我们发展了一个积分方程论。该理论为分子流体的多部位处理提供了严格和透明的框架。我们用同核双原子Lennard-Jones液体的初步计算考察了自由能泛函和闭合表达式。
We develop an integral equation theory based on the partial wave expansion of the molecular Ornstein–Zernike (OZ) equation. The theory provides a rigorous and transparent framework for multiple site treatments of molecular fluids. We examine free-energy functional and closure expressions with pilot calculations of homonuclear diatomic Lennard-Jones liquids.