Molecular dynamics simulation of liquid CCl4 with a new polarizable potential model

Abstract

We present a new polarizable model for CCl4 adjusted to ab initio calculations. The electrostatic part of the model consists of electrostatic potential derived charges and distributed polarizabilities obtained from topological partitioning of electrostatic properties. The van der Waals parameters have been derived from ab initio interaction energies of selected dimer structures. This potential has been tested with a molecular dynamics simulation in a NPT ensemble at different temperatures. The computed thermodynamical and dynamical properties are in good agreement with the experimental values. The structure of the liquid obtained with the model has also been investigated and has been compared with different sets of experimental results.