Development of a solvent-polarizable three-dimensional reference interaction-site model theory

Norio Yoshida, Tsuyoshi Yamaguchi

Research output: Contribution to journalArticle

Abstract

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.

Original languageEnglish
Article number114108
JournalJournal of Chemical Physics
Volume152
Issue number11
DOIs
Publication statusPublished - Mar 21 2020

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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