Molecular dynamics simulation of interhalogen compounds using two potential models 2. Liquid bromine trifluoride (BrF3) — structure and thermodynamics

This paper reports on the molecular dynamics simulation results of liquid bromine trifluoride (BrF3) at 299, 315, and 363 K. We have assumed that the molecules interact via Lennard–Jones 12–6 site–site pair potential and Lennard–Jones site–site + fractional charges over atomic sites. Lennard–Jones potential parameters of Singer et al. (Mol. Phys. 33, 1757 (1977)) have been used for Br–Br, and F–F interactions and cross interaction terms are calculated using Lorentz–Berthelot mixing rules. Fractional charges are assigned to reproduce the experimentally determined gaseous-state molecular dipole moment. Various structural and thermodynamic properties for liquid state are reported and compared in detail with results from diffraction studies (Mittkin et al. J. Struct. Chem. 28, 60 (1987)). Some mechanical properties such as mean-square force and torque, self-diffusion coefficient have also been calculated. The repulsive part of the proposed atom–atom pair potential is a good approximation since both molecular configurations are in good agreement with experimental results.