Effect of introducing additional charge centers and allowing for polarizability in the methanol model on the reproducibility of physicochemical properties

We investigate the effect of introducing additional charge centers and a Drude oscillator on the hydrogen atom of the OH group on model reproductions of the properties of methanol. A model with four additional charge centers and a Drude oscillator on the hydrogen atom of the OH group is developed, along with a model without additional charge centers and a Drude oscillator on the hydrogen atom. The former model correctly describes the dielectric properties of methanol and reproduces the electrostatic potential of the molecule. Based on our analysis of the model reproduction of the experimental properties of methanol, we suggest the Lennard-Jones potential (6–12) is poorly suited for describing models in which Drude oscillators reproduce polarizability.