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 input, was used to investigate the effects of density variation on the short range order. Experimental data could be reproduced to perfection; the resulting atom-atom pair correlation functions and angular distribution functions revealed no preferred conformation at lower densities, whereas parallel conformations were more likely at higher densities.