Molecular dynamics simulation of liquid and gaseous hydrogen selenide: Cross correlation functions

Abstract

The effect of the phase change from compressed gas to liquid in hydrogen selenide is explored in terms of cross correlation functions. There are considerable differences in amplitude and time dependence of the cross correlation functions which are recorded at several state points from the liquid just below the boiling point to the compressed gas. Results are obtained for 108 and 500 molecules in order to investigate the effect of sample size on cross correlation functions in the laboratory frame and in the frame (1,2,3) defined by the molecular moments of inertia.