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Electron Hydration Energy: Nonempirical Estimate Yu. V. Novakovskaya Laboratory of Quantum Mechanics and Molecular Structure, Chair of Physical Chemistry, Department of Chemistry,
Moscow State University, Leninskie Gory, Moscow, 119992 Russia E-mail:
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Received September 1, 2006 Abstract — Based on the results of quantum chemical calculations, the energies of vertical (photoionization) electron removal from superficial and bulk water layers are estimated as 2.9 and 4.4 eV respectively. For the first time, a nonempirical estimate of the electron hydration energy is obtained, 2.6 eV, which characterizes the electron state both at the superficial and bulk hydration. To find these value, molecular cluster systems modeling the Bjerrum defects of the hydrogen-bond network of water localizing the additional electron were calculated. Typical ways of the reorganization of defects upon the electron removal are identified. Conditions under which the relaxation of defects is reversible upon the re-addition of the charge are determined. The pre-existence of defects is shown not to be an indispensable condition of the effective localization of excess electrons by water. Small distortions, as well as breakage, of the continuity of the hydrogen-bond network are sufficient. PACS numbers: 33.15.Ry; 36.40.Wa; 31.25.Qm DOI: 10.1134/S0033173207020063
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