A density functional/molecular dynamics study of the structure of liquid nitromethane

A molecular dynamics simulation of liquid nitromethane has been carried out, in which a density functional (DF) procedure was used to compute the properties needed to establish the intermolecular force field. The latter was subsequently updated by further DF calculations. The first and second shells of neighbors are found to be at radii of about 6 Å and 11 Å from a given nitromethane molecule. OH partial pair correlation functions are determined, and indicate the presence of C–H...O hydrogen bonding.