Selecting high stability water clusters by examining locations of free OH bonds: Application in the study of (H2O)18− clusters

Computational studies on water clusters can be quite challenging, especially when an irregular cage with non-equivalent oxygen sites are considered which may yield a large number of starting geometries that differ in relative positions of non-H-bonding H (NHB H, free OH) atoms. A detailed study on water octamers suggests that the fewest number of NHB H atoms on neighboring oxygen sites yields the most stable neutral isomer followed by those with increasing number of NHB H atoms on adjacent sites. The least stable cluster has all the NHB H atoms around a ring. By considering a regular cage structure and minimum number of NHB H atoms on adjacent sites, one can readily identify a limited number of starting geometries that are optimized to highly stable isomers. This method has been verified in the identification of the most stable isomer of (H2O)8 cubic cage and (H2O)20 dodecahedral cage. The same method has been applied in the study of (H2O)18− cluster isomers.