Water / Water Interaction Type

Cite this as:   Milovanoviæ, Zariæ et al: Is there any significant attraction in water beyond its classical hydrogen bonding: Joint CSD and ab-initio calculation study. 2020

[Water interactions scheme]

Figure 1.   The geometric parameters and atom labeling used for the description of intermolecular interactions between two water molecules. Atoms with subscript a represent atoms from one water molecule, and atoms with subscript b represent atoms from another water molecule.
(a) The distance between two oxygen atoms is dOO. The Ha1 represents hydrogen atom that has the shortest O⋯H distance (Ob⋯Ha1), dOH. The Hb1 represents hydrogen atom that has shorter Ha1⋯Hb distance. The distance Ha1⋯Hb1 is dHH.
(b) The angle Oa-Ha1⋯Ob is angle α. The Pa/Pb is dihedral angle between the water planes. The torsion angle Ha2-Oa1-Ha1-Ob is THOHO.
(c) The angles between vectors containing Ox-Hy bonds are denoted as V1-4. The V1 represents the angle Oa_Ha1-Ob_Hb1, the V2 represents the angle Oa_Ha1-Ob_Hb2, the V3 represents the angle Oa_Ha2-Ob_Hb1, and the V4 represents the angle Oa_Ha2-Ob_Hb2. Only the V3 is shown, while the others are omitted for clarity.

Processing a structure

Please upload CIF file:
Enter 3 atom names of the first water molecule:
Example:   H8 O4 H9
Enter 3 atom names of the second water molecule:
Example:   H10 O5 H11
This can be the same as for the first water molecule in case of a crystallographic cell image.