Predicting the translational-rotational coupling factor for polyatomic molecules from the self-diffusion coefficient

Abstract

The translational-rotational coupling factor, or roughness factor, introduced by Chandler, has been evaluated for twelve substances in the liquid range (between the triple and critical points) by means of a reduced number of self-diffusion data. The influence of experimental data, simulation procedures, different choices for the hard sphere diameter, and the introduction of the modified Enskog theory have been included in this study. The results support the validity of the model.