Solvent polarization around a polar solute molecule plays an essential role in determining the electronic and thermodynamic properties of solutions. In this study, a solvent-polarizable model in response to solute polarization is proposed, which is coupled with a three-dimensional reference interaction-site model theory. The charge-response kernel is used to describe solvent polarizability, and four different coupling schemes are assessed. The most feasible behavior scheme among them is the one that incorporates responses not only to solute polarization but also to solute-induced solvent polarization. The numerical results indicated that solvent molecules near the polar solute show significant polarization, and therefore, the model proposed here is useful for considering the solvation process and thermodynamics of polar solute molecules.

中文翻译：

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溶剂可极化的三维参考相互作用位点模型理论的发展。

极性溶质分子周围的溶剂极化在确定溶液的电子和热力学性质方面起着至关重要的作用。在这项研究中，提出了一种响应于溶质极化的溶剂极化模型，并结合了三维参考相互作用位点模型理论。电荷响应核用于描述溶剂的极化率，并评估了四种不同的耦合方案。其中最可行的行为方案是不仅包含对溶质极化的响应，而且包含对溶质诱导的溶剂极化的响应的方案。数值结果表明，极性溶质附近的溶剂分子表现出明显的极化作用，因此，本文提出的模型对于考虑极性溶质分子的溶剂化过程和热力学非常有用。