A simple, efficient polarizable molecular model for liquid carbon tetrachloride

Abstract

A one-site and a five-site polarizable model for liquid carbon tetrachloride (CCl4) is presented. They are based on a non-polarizable model consisting of five van der Waals sites not carrying any partial charges. In the one-site model, a charge on a spring with a polarizability of 11.1 nm3 was attached to the carbon to make the model polarizable, while in the five-site model polarizabilities nm3 and nm3 were added to the carbon and chlorine atoms, respectively. Both models exactly reproduce the experimental static dielectric permittivity of 2.24 at 293 K and 1 atm. This quantity was calculated by applying a homogeneous external electric field of varying strength. The one-site polarizable model is only about 1.7 times more computationally expensive than the non-polarizable one and is compatible with the GROMOS force field. A selected set of thermodynamic, dynamic and structural quantities was calculated and compared to experiment.