INVESTIGATION OF THE STRUCTURE OF LIQUID PYRIDINE - A MOLECULAR-DYNAMICS SIMULATION, AN RISM, AND AN X-RAY-DIFFRACTION STUDY

The structure of liquid pyridine is investigated by molecular dynamics simulation and the RISM integral equation methods. The calculated tot al radial distribution functions (RDF) are compared with the experimen tal RDF's, obtained by X-ray diffraction measurement. It is shown that the local structure of liquid pyridine is mainly determined by the di pole-dipole interaction between the molecules. The local order is char acterized by the pair distribution functions, angular correlation func tions and orientational distributions. Dynamical properties (self-diff usion coefficients, rotational correlation times and reorientational c orrelation times) calculated on the basis of MD results are in good ag reement with experimental data.