THEORETICAL STUDY OF THE "HYDRATED" ELECTRON
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Date
1971
Journal Title
Journal ISSN
Volume Title
Publisher
Ohio State University
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.
Description
Author Institution: Department of Chemistry, University of Notre Dame