title: The identification of a solvated electron pair in the gaseous clusters of Na(-)(H2O)n and Li(-)(H2O)n.
abstract: By first principles calculations, we explore the possibility that Na(-)(H(2)O)(n) and Li(-)(H(2)O)(n) clusters, which have been measured previously by photoelectron experiments, could serve as gas-phase molecular models for the solvation of two electrons. Such models would capture the electron-electron interaction in a solution environment, which is missed in the well-known anionic water clusters (H(2)O)(n) (-). Our results show that by n = 10, the two loosely bound s electrons in Li(-)(H(2)O)(n) are indeed detached from lithium, and they could exist in either the singlet (spin-paring) or the triplet (spin-coupling) state. In contrast, the two electrons would prefer to stay on the sodium atom in Na(-)(H(2)O)(n) and on the surface of the cluster. The formation of a solvated electron pair and the variation in solvation structures make these two cluster series interesting subjects for further experimental investigation.
authors.affiliation: Department of Chemistry and Centre for Scientific Modeling and Computation, Chinese University of Hong Kong, Shatin, Hong Kong, China.
authors.forename: Han
authors.initials: H
authors.lastname: Zhang
authors.forename: Zhi-Feng
authors.initials: ZF
authors.lastname: Liu
mesh_terms: D004583:Electrons; D005740:Gases / Q000737:chemistry*; D008094:Lithium / Q000737:chemistry*; D012964:Sodium / Q000737:chemistry*; D012995:Solubility; D014867:Water / Q000737:chemistry*
chemical_list: D005740:Gases; D014867:Water; D008094:Lithium; D012964:Sodium