Equilibrium solvation in quadrupolar solvents

Anatoli A. Milischuk, Dmitry Matyushov

Research output: Contribution to journalArticle

16 Scopus citations

Abstract

We present a microscopic theory of equilibrium solvation in solvents with zero dipole moment and nonzero quadrupole moment (quadrupolar solvents). The theory is formulated in terms of autocorrelation functions of the quadrupolar polarization (structure factors). It can be therefore applied to an arbitrary dense quadrupolar solvent for which the structure factors are defined. We formulate a simple analytical perturbation treatment for the structure factors. The solute is described by coordinates, radii, and partial charges of constituent atoms. The theory is tested on Monte Carlo simulations of solvation in model quadrupolar solvents. It is also applied to the calculation of the activation barrier of electron transfer reactions in a cleft-shaped donor-bridge-acceptor complex dissolved in benzene with the structure factors of quadrupolar polarization obtained from molecular-dynamics simulations.

Original languageEnglish (US)
Article number044501
JournalJournal of Chemical Physics
Volume123
Issue number4
DOIs
StatePublished - Aug 30 2005

ASJC Scopus subject areas

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

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