Molecular dynamics simulation of liquid CH2Cl2 with 3×3 and 5×5 site-site interactions

Abstract

A molecular dynamics simulation of liquid CH₂Cl₂ is compared with the far infrared spectrum at the same state point (293K, 1 bar). Two representations of the force field are used, a 3×3 and 5×5 site-site interaction consisting of Lennard-Jones and charge terms. The far infra-red spectrum shows unambiguously that the 5×5 representation is more realistic in the sense that it reproduces the observed spectrum more closely.