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Nuclear quantum effects on the nonadiabatic decay mechanism of an excited hydrated electron
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View: Figures


Image of FIG. 1.
FIG. 1.

The energy gap probability distribution for an electron equilibrated in its ground state (right), first excited state (left), and in a hypothetical state, which is the average of the ground and excited states (middle). Symbols show the simulation results, and solid lines correspond to the Gaussian approximation.

Image of FIG. 2.
FIG. 2.

Frequency-dependent squared nonadiabatic coupling collected for the three different simulations in the ground state, midstate, and excited state (squares, triangles, and circles, respectively). The solid line corresponds to the fit .

Image of FIG. 3.
FIG. 3.

Normalized energy gap correlation function for the ground state and midstate (dashed line and solid line, respectively).

Image of FIG. 4.
FIG. 4.

Spectral density of the normalized coupling correlation function, . (Top) Classical spectra compared for two states: midstate (solid line) and ground state (dashed line). (Bottom) Quantized vs classical midstate spectrum: quantum (solid line) and classical (dashed line).

Image of FIG. 5.
FIG. 5.

Gap dependent decay time for the excited -state electron back to the ground state, using the correlation functions of the midstate trajectory. The results for the classical case (dashed line) and the harmonic quantization scheme (solid line) are shown.

Image of FIG. 6.
FIG. 6.

Survival probability as a function of time for the classical (dashed line) and quantum cases (solid line), computed from the phenomenological kinetic equation [Eq. (15)].


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Nuclear quantum effects on the nonadiabatic decay mechanism of an excited hydrated electron