The solution of the RISM equation for diatomic symmetric molecules

Abstract

The RISM equation for diatomic symmetric molecules is solved using a Weiner-Hopf factorization technique. This procedure introduces a function Q(r) which is related to both the site-site total correlation function h(r) and the site-site direct correlation function c(r). Determining Q(r) effectively solves the RISM equation. We show that Q(r) can be written as an infinite sum, for r greater than the hard sphere diameter R, and using this form, solve for Q(r) when 0 < r < R. To generate a solution, this infinite series must be truncated. A method to determine the coefficients in the truncated series is outlined.