THEORETICAL STUDY OF THE "HYDRATED" ELECTRON

Abstract

The study of the excess electron in solution is of current interest to both the experimentalist and the theorist. We have begun a study of such electrons by use of “ab initio” SCF MO calculations on small clusters of water molecules and an extra electron. As a first approach rigorous calculations have been performed on a system of two water molecules and an extra electron for a number of different geometries. These calculations showed that the most stable configuration of ($H_{2}O)_{2}$ also produces the best agreement of calculated excitation energy (1.9eV) with experimental excitation energy (1.7 to 2.0 eV). Further studies are underway on clusters of three and four water molecules.