Electron localization in water clusters. II. Surface and internal states

Journal Article · Fri Apr 01 04:00:00 EST 1988 · J. Chem. Phys.; (United States)

DOI:https://doi.org/10.1063/1.453801· OSTI ID:5354133

Barnett, R N; Landman, U; Cleveland, C L; Jortner, J

Electron attachment and localization in small water clusters (H/sub 2/O)/sub n/ (n = 8--128) is studied using path-integral molecular dynamics simulations. The electron-water molecule interaction is described via a pseudopotential which includes Coulomb, polarization, exclusion and exchange contributions. Different electron localization modes are found depending on cluster size. For small and intermediate size clusters (n = 8--32), the energetically favored localization mode involves a surface state and the calculated excess electron binding energies are in agreement with experimentally measured values. In larger clusters, n = 64, 128, internal localization (solvation) is energetically favored. In both cases the localization of the excess electron is accompanied by large cluster molecular reorganization. The cluster size dependence of the localization mode, the energetics, structure, and excess electron distributions in the negative molecular anions (H/sub 2/O)/sup -//sub n/, and the dependence on temperature are explored.

• Research Organization: School of Physics, Georgia Institute of Technology, Atlanta, Georgia 30332
• OSTI ID: 5354133
• Journal Information: J. Chem. Phys.; (United States), Journal Name: J. Chem. Phys.; (United States) Vol. 88:7; ISSN JCPSA
• Country of Publication: United States
• Language: English

Related Subjects

38 RADIATION CHEMISTRY, RADIOCHEMISTRY, AND NUCLEAR CHEMISTRY
400600* -- Radiation Chemistry
ADDUCTS
BINDING ENERGY
CHEMISTRY
ELECTRON ATTACHMENT
ELECTRONIC STRUCTURE
ELECTRONS
ELEMENTARY PARTICLES
ENERGY
FERMIONS
FEYNMAN PATH INTEGRAL
FLUIDS
HYDROGEN COMPOUNDS
INTEGRALS
LEPTONS
LIQUIDS
OXYGEN COMPOUNDS
RADIATION CHEMISTRY
SOLVATED ELECTRONS
WATER