Equilibrium solvation in quadrupolar solvents

Details Equilibrium solvation in quadrupolar solvents Equilibrium solvation in quadrupolar solvents

2005-04-11

arxiv.org/abs/cond-mat/0504265v1

Physics

Condensed Matter

Statistical Mechanics

Submitted to J. Chem. Phys., 20 pages and 13 figures

Scientific paper

10.1063/1.1961442

We present a microscopic theory of equilibrium solvation in solvents with zero dipole moment and non-zero 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-acceptor complex dissolved in benzene with the structure factors of quadrupolar polarization obtained from Molecular Dynamics simulations.

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