Res. Chem. Intermed.
, Vol. 27, No. 7,8, pp. 807–822 (2001)
Primary electron localization in polar liquids: Dependence
on matrix and temperature
and MA GORZATA STEBLECKA
Institute of Applied Radiation Chemistry, Technical University, Wróblewskiego 15,
93-590 ód´z, Poland
Abstract—Computer generated structuresof several polar liquids (water at 298 and 373 K, 1-propanol
and 2-propanol at 298 K) have been analyzed in order to identify the regions of attractive potential that
can serve as
sites for primary localization of an excess electron. Properties of pre-existing
electron traps have been described in terms of statistical distributions of their geometrical parameters,
energy levels and persistence times. The obtained results can explain, at least qualitatively, differences
in the localization process in the considered matrices.
Both experimental results [1– 4] and results of recent computer simulations [5– 16]
show that excess electrons generated in polar liquids are localized in cavities
between molecules. The cavities arise from structural uctuations in a molecular
liquid and are characterized by the continuous distribution of an average potential
produced inside them by matrix molecules. Since the pioneering work of Tachiya
and Mozumder [17, 18] these cavities where the average potential attracts the excess
electron are called the pre-existing electron traps.
The present paper is a continuation of the earlier work on the pre-existing electron
traps in liquid methanol at room temperature  and describes the trapping regions
in several other polar solvents (i.e. in water, 1-propanol and 2-propanol) on the same
level of approximation. Our main goal was to show how properties of the preformed
electron traps depend on molecular structure and how they change with temperature.
Results of the statistical analysis of the pre-existing traps in a given solvent depend
to a large extent on assumed de nition of the electron trap and, consequently,
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