Computer simulation of dichloromethane. II. Molecular dynamics

The technique of computer simulation is used to compute some molecular dynamical properties of liquid CH2CL2. The results are compared with experimental data from a variety of spectral sources, and emphasize the importance of keeping to an accurate representation of the shape of CH2 CL2 through a five-atom Lennard-Jones potential. The nature of the interaction between a tagged molecule and its thermal bath gives rise to non -gaussian statistics in the interval t = O to a few picoseconds. The same source is responsible for rotation-translation coupling, clearly observable in the moving frame of reference defined by the three principal moment of inertia axes of the asymmetric top CH2CL2