Gas phase acidity of water clusters

  • Phys Chem Chem Phys. 2022 Aug 3;24(30):18236-18244. doi: 10.1039/d2cp01578a.
Amit Kumar  1 ,  Pradeep Kumar  1
Affiliations
  • 1. Department of Chemistry, Malaviya National Institute of Technology Jaipur, Jaipur, 302017, India. [email protected].
PMID: 35876042 DOI: 10.1039/d2cp01578a
Abstract

In the present work, we have estimated the gas-phase acidity of different water clusters, i.e., (H2O)n, n = 1-20, 30, 35, 42, 54, 80, and 100. The present work indicates that the gas-phase acidity of the terminal hydrogen atom increases with the size of water clusters and starts converging at (H2O)30. Furthermore, the present work also indicates that the gas-phase acidity of a terminal hydrogen atom is higher than that of the corresponding bulk hydrogen atom for the same size of water cluster.