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.
Sign-in/Register to access full text options 
Free) 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call
