Time correlation functions of liquid OCS. A molecular dynamics simulation study
Jannis Santos Hubert Stassen
Department of Chemistry, Physical and Theoretical Chemistry, Panepistimiopolis, University of Athens, 157-71 Athens, Greece
Fakultät für Chemie, Physikalische Chemie I, Universität Bielefeld, 4800 Bielefeld 1, Germany
Received 9 September 1992. Available online 21 November 2001.
The single molecule dynamical properties of carbonyl sulfide at liquid densities were investigated as a function of temperature and the intermolecular potential model. The results show that electrostatic contributions of the dipole and quadrupole moment do not influence the dynamical properties proposed by the site—site "Lennard-Jones" model of this liquid. The satisfactory agreement between simulated and experimentally obtained reorientational correlation functions confirm that the Lennard-Jones potential describes the dynamics of the liquid accurately. The rotational dynamics of liquid carbonyl sulfide may be analysed by the "Gaussian" cage model for hindered reorientational motion.
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