The Percus-Yevick approximation for quadrupolar molecular fluids.

The Percus-Yevick integral equation theory has been solved to study the equilibrium and structural properties of quadrupolar Gay-Berne fluids. The method used involves an expansion of angle-dependent functions appearing in the integral equations in terms of spherical harmonics and the harmonic coefficients are obtained by an iterative algorithm. All the terms of harmonic coefficients which involve l indices up to less than or equal to 6 have been considered. Molecules with length-to-breadth ratios 3.0 and 4.0 have been considered and results are reported for different densities, temperatures, and quadrupole moments. The values of pair correlation functions have been compared with the available computer simulation results.