STRUCTURE MODELING OF FLUID CARBON-DIOXIDE USING AB-INITIO MONTE-CARLO-SIMULATION

Ab initio Monte Carlo simulations of fluid carbon dioxide are reported . The technique, which does not require intermolecular potential as in put, was used to investigate the effects of density variation on the s hort range order. Experimental data could be reproduced to perfection; the resulting atom-atom pair correlation functions and angular distri bution functions revealed no preferred conformation at lower densities , whereas parallel conformations were more likely at higher densities.