Molecular dynamics simulation of hydrocarbon molecules in condensed phases. II. Benzene

Publisher Website
Google Scholar
Abstract
Molecular dynamics simulations of liquid (305 K) and solid (10 K) benzene have been carried out to investigate the vibrational properties of benzene in the condensed phase. The benzene molecule is modeled as a fully flexible system of 12 atoms with intramolecular interactions based on ab initio harmonic potentials and intermolecular interactions given by semiempirical atom–atom potentials. Vibrational frequencies are analyzed in terms of the frequency spectrum of the velocity autocorrelation function and the results are found to correlate well with optical absorption and scattering data. Single particle density fluctuations are calculated over a range of wave numbers and results are obtained that can be directly compared to the intensity distributions of inelastically scattered thermal neutrons. The different comparisons indicate that the existing potential energy function provides an essentially quantitative description of molecular vibrations of benzene.