Theoretical study of the desorption of neutral and ionic alkali metal atoms from the excited Li+(H2O)n = 1‐4 and Na+(H2O)n = 1‐4 cluster models: Electronic excitation charge transfer
Abstract:In this work, the potential energy curves of several low‐lying excited states of M+(H2O)n = 1‐4 (M = Li and Na) clusters with one M─O bond, related to the stretching of their M─O bond, were calculated in the gas phase. The time‐dependent density functional theory and direct‐symmetry‐adapted cluster‐configuration interaction were used in this study separately. Theoretical calculations showed that the charge transfer occurred between M+ and (H2O)n in the excited clusters so that the neutral metal atom was obtain… Show more
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.