Treatment of charged solutes in three-dimensional integral equation theory.
Treatment of charged solutes in three-dimensional integral equation theory.
复制标题
三维积分方程理论中带电溶质的处理。
DOI：
10.1063/1.2841967
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发表时间：
2008
期刊：
影响因子：
--
通讯作者：
S. Kast
中科院分区：
文献类型：
--
作者：
T. Kloss;S. Kast
周期性文物，这发生在三维参考相互作用网站模型积分方程理论的净荷溶质系统，分析和校正的装置的重正化过程的长程相互作用。该方法是制定溶质-溶剂和溶质-溶质的理论变体。电介质和电解质溶剂被认为是。原子离子与一维参考计算结果的比较表明，结构和热力学文物有效地删除。
Periodicity artifacts, which occur within three-dimensional reference interaction site model integral equation theory for net-charged solute systems, are analyzed and corrected by means of a renormalization procedure for long range interactions. The method is formulated for solute-solvent and solute-solute variants of the theory. Both dielectric and electrolyte solvents are considered. Comparison of the results for atomic ions with one-dimensional reference computations shows that structural and thermodynamic artifacts are efficiently removed.