Abstract
The results of a previous simulation for a fluid of rigid heteronuclear diatomic molecules using a shifted force, site-site potential [1] are extended to evaluate several time correlation functions for four state points for the orthobaric liquid. Time autocorrelation functions are reported for the centre of mass velocity, the force, the torque, the angular velocity and the orientational functions P 1 (cos ϑ) and P 2 (cos ϑ). We also report the self and distinct parts of the Van Hove time dependent pair correlation function. The orientational correlation times and functions are compared with experimental results from nuclear magnetic resonance, Raman scattering and far infrared absorption and also with two popular simple models of molecular reorientation; the simulation results are in only moderate agreement with experiment.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
