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Three-centered model of ultrafast photoinduced charge transfer: Continuum dielectric approach
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10.1063/1.2178810
/content/aip/journal/jcp/124/11/10.1063/1.2178810
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/11/10.1063/1.2178810
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

The geometry of the charge transfer. The quantities , , and are the radii of the cavities around the sites , , and , respectively. , , and are the site-to-site distances and is the angle between the directions of the two charge transfer steps.

Image of FIG. 2.
FIG. 2.

(a) Dependence of the angle on the angle for different values of . (b) Dependence of the reorganization energy, , on the angle for different values . (c) Dependence on the angle . Here is the solution of Eq. (34) at . The parameters used are , , , , and (acetonitrile).

Image of FIG. 3.
FIG. 3.

Time dependencies of the charge transfer rate constant, (in ), for single Debye mode model with relaxation time : (1) , (2) , and (3) . The wave packet is produced at (solid lines) and at (dashed lines). The parameters used are , , , , , , , , , and .

Image of FIG. 4.
FIG. 4.

Configurations of the electronic terms. The solid circles , , and are the equipotential curves of the ground, the locally excited, and the charge transferred states, correspondingly. and are the reaction coordinates of the optical transition and the charge transfer, respectively. The crossing line between the terms and is labeled as for Marcus normal region and for the Marcus inverted region. The dashed circles are the equipotential curves of charge transferred state for . The crossing line between the terms and is labeled as for Marcus normal region and for the Marcus inverted region. The shaded ellipses show the initial positions and the forms of the wave packets produced by the pump pulses with the frequencies at half the absorbtion band maximum.

Image of FIG. 5.
FIG. 5.

Logarithm of effective rate constant (in ) as a function of delta for single Debye mode model with relaxation time : (1) , (2) , and (3) . The wave packet is produced at (solid lines) and at (dashed lines). The parameters used are , , , , , , , , , and .

Image of FIG. 6.
FIG. 6.

Logarithm of the thermal rate constant (in ) vs fractional charge, , for single Debye mode model with relaxation time : (1) , ; (2) , ; (3) , ; and (4) , . The parameters used are , , , , , , , , and .

Image of FIG. 7.
FIG. 7.

Free energy dependencies of the spectral effect for the three-mode model, Eq. (44): (1) , (2) , and (3) . The fraction of the charge transferred is equal to (a) 0.2 and (b) 0.8. The other parameters used are , , , , , , , , , , , and .

Image of FIG. 8.
FIG. 8.

Free energy dependencies of the spectral effect for single Debye mode model: (solid lines) and (dashed lines). (1) , (2) , and (3) . The other parameters used are , , , , , , , and .

Image of FIG. 9.
FIG. 9.

Dependencies of the spectral effect on the angle, , for the three-mode model: (a) and (b) . The fraction of the charge transferred is equal to (1) , (2) , (3) , and (4) . The other parameters used are , , , , , , , , , , , and .

Image of FIG. 10.
FIG. 10.

Free energy dependencies of the spectral effect for the model including an underdamped mode, Eq. (45): (1) , , ; (2) , , ; and (3) , , . The fraction of the charge transferred is equal to (a) and (b) . The other parameters used are , , , , , , , , , , and .

Image of FIG. 11.
FIG. 11.

Trajectories of the wave packet maximum for the model accounting for the underdamped mode. The time dependencies of and are pictured as solid and dotted curves, respectively. The straight lines stand for the position of the term crossing for different values of the free energy . The solid lines correspond to the maxima of the spectral effect and the dashed lines correspond to the minima of the spectral effect pictured in Fig. 10. (1) , (2) , and (3) . The other parameters used are , , , , , , , , , , , , , , , and .

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/content/aip/journal/jcp/124/11/10.1063/1.2178810
2006-03-17
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Three-centered model of ultrafast photoinduced charge transfer: Continuum dielectric approach
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/11/10.1063/1.2178810
10.1063/1.2178810
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