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

Citation
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
Citations number
21
Categorie Soggetti
Chemistry Physical",Physics
ISSN journal
09320784
Volume
51
Issue
7
Year of publication
1996
Pages
859 - 866
Database
ISI
SICI code
0932-0784(1996)51:7<859:IOTSOL>2.0.ZU;2-1
Abstract
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.