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Mechanism and kinetics of hydrated electron diffusion
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Image of FIG. 1.
FIG. 1.

Mean-square displacement of hydrated electron center of mass compared to that of bulk SPC water.

Image of FIG. 2.
FIG. 2.

Top: -coordinate of the electron center of mass as a function of time. Bottom: power spectrum of the electron velocity autocorrelation calculated according to Eqs. (5) and (6). The curve is obtained by cubic spline interpolation.

Image of FIG. 3.
FIG. 3.

Librational spectra of hydrating (top, ) and bulk (bottom, ) water molecules. See Appendix for computational details. Curves are obtained by a cubic spline interpolation.

Image of FIG. 4.
FIG. 4.

Residence-time correlation function computed at . Also shown is , the average distance between electron and H atom during the electron displacement.

Image of FIG. 5.
FIG. 5.

Plot of against time at 298, 350, and . Straight lines are linear fits to the long-time portion of .

Image of FIG. 6.
FIG. 6.

Top: a plot of the electron diffusion coefficient and the exchange rate constant with temperature. Bottom: Arrhenius plots for , , and the bulk diffusion of SPC water, .

Image of FIG. 7.
FIG. 7.

A plot of against . Also shown is the line of best fit through the origin.


Generic image for table
Table I.

Computed librational frequencies for hydrating and bulk water molecules. Experimental values for bulk water are approximate (Ref. 55). Peak frequencies are extracted from a cubic spline interpolation of the data set.

Generic image for table
Table II.

The self-diffusion coefficient of SPC water , the electron diffusion coefficient , the electron exchange rate constant , the estimated random walk step distance , and the random walk model diffusion . As is dimensionless, the second-order rate constant is given as .


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Mechanism and kinetics of hydrated electron diffusion