INTERNAL MOTION OF BENZENE - A MOLECULAR-DYNAMICS SIMULATION STUDY

The internal motion of benzene is studied in the gas phase at 30 and 3 00 K and in the liquid phase at 300 K by means of a molecular dynamics method based on a hybrid of quantum and molecular mechanical force fi elds. The fluctuations of bond lengths, bond angles and torsional angl es are calculated and compared with available experimental data. A con formational analysis for the planar, boat, chair and twisted structure s of benzene is carried out and liquid benzene is found to be effectiv ely a planar hexagon at room temperature.