Background and bridge functions for the homonuclear hard diatomic fluid
E. Lomba, M. Lombardero and J.L.F. Abascal
J. Chem. Phys. 91, 2581 (1989)
ABSTRACT
The Monte Carlo method has been used to compute the coefficients of the spherical harmonic expansion of the function y=g exp(u/kT) for a hard diatomic fluid. The ``series'' function S(12) is also computed from MC data by means of an integral equation procedure. Thus, the Bklm(r) terms of the harmonic series of the bridge function B(12) can be easily obtained. The spherical harmonic expansion has proved an efficient tool to deal with these angular functions since the series is very rapidly convergent. We also have investigated the Percus-Yevick approximation both for the S(12) and the B(12), and a remarkable qualitative agreement with our MC data is found.
