Ab initio calculation on hydrogen-bonded cluster: N2H4-CH3OH

Ab initio calculations on the hydrogen bond clusters N2H4 - CH3OH have been carried out. Three stable structures of neutral and ionic clusters were ob tained. Their energies and stabilities were compared and their dissociated channels were discussed. The stable structure of protonated mixed cluster ( N2H4 - H-CH3OH)(+) was calculated and its dissociated channel was discussed . The proton affinity (PA) of the hydrazine molecule, the methonal molecule and their mixed duster (N2H4 - CH3OH) were obtained, which were PA[N2H4] = 206.7 kcal/mol, PA[CH3OH] = 178.3 kcal/mol, PA[N2H4 - CH,OH] = 227.5 kcal/ mol, respectively. The calculated value of the proton affinity of the hydra zine molecule was in good agreement with the experimental value which is PA (exp)[N2H4] = 204.8 kcal/mol.