Exploring the Non-Covalent Bonding in Water Clusters.

ABSTRACT: QTAIM and source function analysis were used to explore the non-covalent bonding in twelve different water clusters (H₂O)_n obtained by considering n = 2-7 and various geometrical arrangements. A total of seventy-seven O-H⋯O hydrogen bonds (HBs) were identified in the systems under consideration, and the examination of the electron density at the bond critical point (BCP) of these HBs revealed the existence of a great diversity of O-H⋯O interactions. Furthermore, the analysis of quantities, such as |V(r)|/G(r) and H(r), allowed a further description of the nature of analogous O-H⋯O interactions within each cluster. In the case of 2-D cyclic clusters, the HBs are nearly equivalent between them. However, significant differences among the O-H⋯O interactions

SUBMITTER: Seijas LE 

PROVIDER: S-EPMC10049637 | biostudies-literature | 2023 Mar

REPOSITORIES: biostudies-literature