TEMPERATURE-DEPENDENCE OF THE STABILITY OF A HYDRATED ELECTRON - AN INTEGRAL-EQUATION STUDY

The excess electron in liquid water has been studied by using integral equation theories, the reference interaction site model (RISM)-polaro n theory, and the extended RISM theory. A renormalized integral equati on based on the closure proposed by Laria et al. (J. Chem. Phys. 1991, 95, 4444)is presented. Special attention has been paid to the tempera ture dependence of the stability of the excess electron.: The temperat ure dependence of the average potential energy and the cavity formatio n energy of the excess electron has exhibited extrema similar to those observed in various thermodynamic properties of pure water. The corre lation between the behavior of the solvation thermodynamic quantities and the structure of liquid water is discussed. The observed red shift of the peak of the optical absorption spectrum with increasing temper ature has been successfully reproduced.