STATISTICAL-MECHANICAL SIMULATIONS ON PROPERTIES OF LIQUID PYRIDINE

An intermolecular potential describing the interaction between pyridin e molecules was constructed using the test-particle model (T-model). T he computed T-model potential was used in the investigation of the equ ilibrium structures and binding energies of pyridine dimers. It was fo und that a herringbone structure is the most stable dimer in the gas p hase. The results of the statistical mechanical simulations revealed t hat this dimer structure may not be present in an appreciable amount i n the liquid phase. The molecular dynamics (MD) simulations confirmed that the molecular motions of pyridine in the liquid phase are rather anisotropic, as can be seen from the computed rotational diffusion con stants. This finding is in good agreement with the experimental invest igation on reorientational motions of pyridine reported by Kintzinger and Lehn.