An ASEP/MD study of liquid chloroform

ASEP/MD, a QM/MM method that makes use of the mean field approximation, was applied to liquid chloroform. The method has previously been successfully applied to other polar and hydrogen-bonded liquids; this study of chloroform can be considered as a verification of the performance of the method for nonpolar liquids, whose molecules have a small dipolar moment and where the electrostatic interaction is only of secondary importance. Two different quantum levels were used for the description of the solute, and two different sets of Lennard-Jones parameters were employed; calculations with and without geometry optimization were made. The calculated electronic structure of the CHCl3 molecule in the liquid state and its vaporization energy agree with data from other studies and experiment. The obtained radial distribution functions and neutron scattering cross-section are also found to be in satisfactory agreement with those obtained with other models.