Isotopic quantum effects in liquid methanol

Density functional calculations (B3LYP/6-31 + G*) on molecular clusters and a quantum cluster equilibrium (QCE) model were used to calculate thermodynamic and structural properties of four isotopically labeled methanol species. The method allowed the reproduction of the characteristic differences in boiling points and heats of vaporization. Structural changes were also detected and related to recent experimental findings. It was shown that isotopic effects clearly have a quantum-mechanical origin.