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

R. N. Barnett*, Uzi Landman, C. L. Cleveland, Joshua Jortner

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

255 Scopus citations


Electron attachment and localization in small water clusters (H 2O)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 2O)n-, and the dependence on temperature are explored.

Original languageEnglish
Pages (from-to)4429-4447
Number of pages19
JournalThe Journal of Chemical Physics
Issue number7
StatePublished - 1987


Dive into the research topics of 'Electron localization in water clusters. II. Surface and internal states'. Together they form a unique fingerprint.

Cite this