Short H-bonds and spontaneous self-dissociation in (H2O)20: Effects of H-bond topology

摘要: There are 30026 symmetry-distinct ways to arrange 20 water molecules in a dodecahedral cage with nearly optimum hydrogen bond lengths and angles, analogous the arrangements that give rise zero-point entropy ice-Ih. The energy of isomers (H2O)20, assumed be similar past, differs by up 70 kcal/mol. differ widely their lengths, some exhibiting as short ∼2.4 A. differences among extends chemical properties: In one or more spontaneously self-dissociate, giving spatially separated excess proton hydroxyl ion units cluster. Isomers exhibit these unusual properties can identified features topology.