I. Bako et al., INVESTIGATION OF THE STRUCTURE OF LIQUID PYRIDINE - A MOLECULAR-DYNAMICS SIMULATION, AN RISM, AND AN X-RAY-DIFFRACTION STUDY, Zeitschrift fur Naturforschung. A, A journal of physical sciences, 51(7), 1996, pp. 859-866
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.