Thermodynamics of Small Electron-Bound Water Clusters

Center for Superfunctional Materials, Department of Chemistry, Pohang University of Science and Technology, Pohang 790-784, KoreaReceived April 24, 2003The relative stabilities of weak binding clusters are sensitive to temperature due to the entropy effect. Thus,here we report significant changes in relative stabilities between two low-energy electron-water trimerstructures and those between three low-energy electron-water pentamer structures, as the temperatureincreases. The trimer and pentamer show structural changes around 200 K.Key Words : Solvated electron, Electron-bound water cluster, Electron-water clusters, Thermodynamics,Vertical-electron detachment energyIntroductionAs water is the most important solvent, the electron-waterclusters have been an interesting subject in physics,chemistry and biochemistry.