The correlation of molecular rotational and translational kinetic energy in liquid CH2Cl2 and CHCl3

Abstract

A “molecular dynamics” computer simulation of liquid CH₂Cl₂ and CHCl₃ has revealed a time dependence of the simple kinetic energy correlation function 〈v²(O)J²(t)〉/(〈v²(O)〉〈J²(O)〉) where $\text{v}$ is the c. of m. linear velocity and $\text{J}$ the molecular $\text{angular}$ momentum. This is constant at unity for all t in conventional analytical theory, which is therefore in need of development. The variates $\text{v}$ and $\text{J}$ are not Gaussian during the approach to equilibrium.