Molecular dynamics simulation of liquid CH2Cl2and CHCl3with new pair potentials

Abstract

Molecular dynamics simulations of liquid dichloromethane CH₂Cl₂ and chloroform CHCl₃ have been carried out at two different temperatures. The calculations are based on new pair potentials derived in part from ab initio data. The results on thermodynamics, static structure, self diffusion coefficients and the rotational motion are compared with experimental and other molecular dynamics results.