Abstract
Hydrogen-bond lengths to protonated water monomer and dimer in liquid water are difficult to estimate from quantum chemistry calculations of protonated water clusters due to cluster size effects. It appears that bulk water exhibits shorter hydrogen-bonds as compared with gas-phase hydrates. Here the empirical Pauling-BEBO relation is used to correlate the intermolecular O ⋯ H bond length with the intramolecular H-O bond length at a common H-atom. Comparison of the correlation for clusters and bulk water produces refined estimates for the bond lengths in question.
| Original language | English |
|---|---|
| Pages (from-to) | 513-520 |
| Number of pages | 8 |
| Journal | Journal of Molecular Liquids |
| Volume | 73-74 |
| DOIs | |
| State | Published - Nov 1997 |