Dynamics of hydrogen bonds and vibrational spectral diffusion in liquid methanol from first principles simulations with dispersion corrected density functional

► Ab initio simulation study is performed on deuterated liquid methanol with dispersion corrected density functional. ► The structure, hydrogen bonds and vibrational frequencies are calculated at two different temperatures. ► Calculations are made for the dynamics of hydrogen bonds and frequency fluctuations. ► Vibrational spectral hole dynamics calculations are also performed for selected OD stretch modes. ► Effects of dispersion interactions on hydrogen bond dynamics and vibrational spectral diffusion are discussed.