Molecular dynamics study of solid β-N2

Abstract

A computer simulation study of orientationally disordered solid β‐N₂ is reported for the state condition V=26.1 cm³/mol, T=47 K. We utilized an hexagonal system of 288 molecules interacting via a Raich–Gillis intermolecular potential. Particular attention is given to the dynamical structure factor S(Q,ω) and its dependence on the momentum transfer h/Q. In this regard the present model agrees considerably better with experimental observations than previous work based upon a simple atom–atom potential with no electrostatic quadrupole–quadrupole interaction.