Amplitudes of thermal vibrations in molecular solids

The mean-square nuclear displacements 〈U²〉 _T have been evaluated for the molecular (rare-gas) solids by a lattice dynamical rigid-atom Model. The model derives the inter-molecular interaction from a “two-piece four parameter” pair-potential, includes the contribution of zero-point vibration through potential parameters by a self-consistent method, and accounts for the cubic and quartic anharmonic potential terms as perturbations to the harmonic Hamiltonian. The effect of many body interactions has been included on the basis of Axilrod-Teller approximation. The effect of including three-body forces as well as anharmonicity is found to decrease the values of 〈U²〉_T at all temperatures for all the solids. However, the ratio of the root mean-square nuclear displacements at melting to the nearest-neighbour distance, i.e. the Lindemann parameter (δ) is approximately the same for all the solids under study, which shows that the Lindemann parameter is structure as well as interaction dependent. The results are consistent with the other conventional calculations.