CNDO/2 model calculations were performed for the hydrogen bonding between the HF molecule and a series of different oxygen lone pair donors. The possibility to form one or two hydrogen bonds by two lone pairs of oxygen in H2O, CH3OH and (CH3)2O is discussed in terms of the molecular electrostatic potential in the outer molecular space. This technique is shown to be capable of explaining experimentally observed trends.
|Original language||English (US)|
|Number of pages||8|
|Journal||Advances in Molecular Relaxation and Interaction Processes|
|State||Published - Sep 1977|