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

Intermolecular vibrational spectra of liquid methanol at three thermodynamic states are studied by molecular dynamics simulation. A geometrical criterion is used to determine the number of hydrogen bonds that each molecule has. The power spectra of the oxygen velocity autocorrelation functions for molecules with different number of hydrogen bonds are 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 molecules independently of their bonding state.