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Quantum modeling of transient infrared spectra reflecting photoinduced electron-transfer dynamics
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10.1063/1.2166629
/content/aip/journal/jcp/124/11/10.1063/1.2166629
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/11/10.1063/1.2166629

Figures

Image of FIG. 1.
FIG. 1.

(Color) Potential-energy curves (red) and (blue) of the (a) Morse and the (b) harmonic electron-transfer models. The red and blue lines indicate the eigenstates pertaining predominantly to the electronic states and , respectively. The arrows between the lines illustrate the allowed vibrational transitions of the system. Here, the black arrows refer to the vibrational transitions in a single diabatic electronic state, while magenta and green arrows refer to the vibrational transitions between the two coupled electronic states and .

Image of FIG. 2.
FIG. 2.

(Color) Electronic and vibrational relaxation dynamics of the anharmonic electron-transfer model as exhibited by (a) the population probability of the initially excited electronic state and (b) the mean position of the Morse oscillator. Compared are results obtained for the undamped system (red) as well as for the damped system calculated from the Redfield formulation, with (green) and without (blue) using the secular approximation. The vibrational energy relaxation of the damped system is characterized by the Redfield results of the mean vibrational level number and its standard deviation (dashed line) shown in panel (c).

Image of FIG. 3.
FIG. 3.

(Color) Cuts of the vis/IR pump-probe spectrum for the anharmonic electron-transfer model, obtained for delay times (black), (red), (green), (blue), and (cyan). Shown are the (a) absorption, (b) emission, (c) total spectrum, and (d) difference spectrum.

Image of FIG. 4.
FIG. 4.

(Color) As in Fig. 3, but for the adiabatic electron-transfer model, i.e., in the absence of vibronic coupling .

Image of FIG. 5.
FIG. 5.

(Color) As in Fig. 2, but for the harmonic electron-transfer model.

Image of FIG. 6.
FIG. 6.

(Color) As in Fig. 3, but for the harmonic electron-transfer model.

Tables

Generic image for table
Table I.

Frequencies (in ) of the allowed vibrational transitions between eigenstates and , as obtained for the harmonic and Morse electron-transfer models, respectively. The first two sets of transitions take place in a single diabatic electronic state, or . The other two sets take place between the two coupled electronic states , where the ± indicates that the corresponding transitions are shifted by approximately .

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/content/aip/journal/jcp/124/11/10.1063/1.2166629
2006-03-20
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Quantum modeling of transient infrared spectra reflecting photoinduced electron-transfer dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/124/11/10.1063/1.2166629
10.1063/1.2166629
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