Chemical Physics
Volume 170, Issue 2 , 1 March 1993, Pages 193-200

Copyright © 1993 Published by Elsevier Science B.V. All rights reserved.

Time correlation functions of liquid OCS. A molecular dynamics simulation study

Jannis SantosCorresponding Author Contact Information

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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