Journal of Chemical Physics, Vol.106, No.24, 10207-10214, 1997
Structure, Vertical Electron-Detachment Energy, and O-H Stretching Frequencies of E+(H2O)(12)
The first comprehensive ab initio study is performed on an excess electron bound to the water dodecamer to find out if this wet electron can be regarded as a precursor of the fully solvated electron. Various structures of the wet electron are explored using ab initio calculations. Among a number of possible geometries categorized as unbounded, surface, internal, and partially internal excess-electron states, the lowest-energy conformer is predicted to be a structure of a partially internal state. The predicted vertical electron-detachment energy of this structure is in good agreement with the experimental value of Coe et al. [J. Chem. Phys. 92, 3980 (1990)]. This indicates that in the experiment the partially internal excess-electron state structure would have been detected. The electronic structure, interactions between the excess electron and dangling H atoms (e... H interaction), and red-shifts of the O-H stretching frequencies with strong IR intensities are discussed.