Abstract
We study the short range interactions between an electron and the neighbor water molecules, with a modified version of the CNDO/2 method. The basis set used includes excited atomic orbitals which are fundamental in the study of the system (H2O)n−. Our calculations indicate that the electron is not associated to a vacancy or other type of defect but to a group of water molecules in the normal microscopic structure of ice and liquid water. In ice it can also be considered as an extra electron in an otherwise perfect crystal lattice (an electronic polaron). Our results are consistent with the hydration energy, spectra, and photobleaching experiments.
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