Calculation of the absorption spectrum of benzene in condensed phase. A study of the solvent effects

The red shift of the first absorption band of benzene in the condensed phase is calculated. The solid-phase calculations are performed using the experimental crystal structure. For the liquid two different approaches are considered. One is the herringbone structure suggested by X-ray experiments, and the other uses supermolecules generated by Monte Carlo simulation. Attention is given to the contribution of the usual parallel and T-shape conformations of the benzene dimers obtained in the simulation. Comparison with experiment shows a relatively poor result for the herringbone structure and good agreement for the supermolecular structures generated by the simulation.