Coupling of rotation and translation in molecular fluids

Abstract

Two types of correlation function which depend on rotation–translation coupling in a structured molecular fluid are studied. First are investigated the correlation functions of Berne and Montgomery for a fluid of rough spheres (a) by direct computation and (b) by computer simulation for nitrogen. Secondly it is proposed that rotation–translation coupling can also be investigated in terms of total velocity autocorrelation functions. A decoupled approximation for this function is developed within the model framework of itinerant oscillation/liberation and its limitations are studied.