Chandler-Silbey-Ladanyi integral equation theory for semiflexible molecules

Extension of Chandler-Silbey-Ladanyi (CSL) integral equation theory for the fluid of semiflexible site-site molecules is proposed. The Percus-Yevick t ype of the closure is used to describe the structural properties of the flu id consisting of semiflexible linear chain triatomic molecules. Results for the site-site intramolecular and intermolecular radial distribution functi ons (RDFs) are compared with the corresponding computer simulation results and results of self-consistent reference interaction site model (RISM) theo ry. In general both theories give reasonably good agreement with correspond ing Monte Carlo simulation data. The exception is the RDF between the termi nal sites, for which none of the theories is satisfactory. The present vers ion of CSL theory appears to be slightly more accurate than the self-consis tent RISM approach.