Our goal in this work was to characterize the importance of basis set superposition error (BSSE) in the reaction energetics of water addition to highly charged metal ions that exhibit strong ion-dipole interactions with water. The gas phase water addition reactions, M([M ϭ La(III), Lu(III); N ϭ 0 -8] have been studied, with a particular emphasis on a posteriori methods for calculating BSSE and its constituent energetic components as a function of M(H 2 O) N 3ϩ cluster size and water basis set. Because of accumulation of BSSE within the subclusters in the reaction series, the successive reaction counterpoise method for determining the BSSE correction interaction energies is advocated.
scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.