Equilibrium solvation in quadrupolar solvents

Anatoli A. Milischuk, Dmitry Matyushov

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18 Scopus citations


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
Issue number4
StatePublished - 2005

ASJC Scopus subject areas

  • General Physics and Astronomy
  • Physical and Theoretical Chemistry


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