Representation of the anisotropic pseudo-potential for nematogens

A semiclassical molecular dynamics method based on the approximate variational solution of the time-dependent Schrödinger equation with gaussian wave packets 1–3] has been applied to the simulation of liquid, solid and gaseous neon. The technique is computationally stable: the wave packets do not spread and the conservation of energy is excellent. With a suitable choice of the pair potential fairly satisfactory agreement with the experimental energy and pressure is obtained. The radial distribution functions exaggerate the quantum-mechanical broadening effect. Diffusion constants are in fair agreement with experiment and lower than those of the classical Lennard-Jones liquid.