HYDROGEN-BONDING INFLUENCE ON THE INTERMOLECULAR VIBRATIONAL-SPECTRA OF LIQUID METHANOL

Intermolecular vibrational spectra of liquid methanol at three thermod ynamic states are studied by molecular dynamics simulation. A geometri cal criterion is used to determine the number of hydrogen bonds that e ach molecule has. The power spectra of the oxygen velocity autocorrela tion functions for molecules with different number of hydrogen bonds a re calculated separately. It is observed that the shoulder around 200 cm(-1) is due to molecules participating in two hydrogen bonds whereas the peak at lower frequencies (30-50 cm(-1)) appears for all molecule s independently of their bonding state.