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The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions
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10.1063/1.3148777
/content/aip/journal/jcp/130/23/10.1063/1.3148777
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/23/10.1063/1.3148777

Figures

Image of FIG. 1.
FIG. 1.

Detachment density plot for an adiabatic excited state in the trans conformer of OMP3. Note that the detached and attached densities are both delocalized over the molecule.

Image of FIG. 2.
FIG. 2.

Attachment density plot for an adiabatic excited state in the trans conformer of OMP3.

Image of FIG. 3.
FIG. 3.

Detachment density plot for an ER localized diabatic excited state in the trans conformer of OMP3. Note that the detached density is localized on one and the same benzene monomer as the attached density. This state with a localized electron-hole pair could be called an exciton.

Image of FIG. 4.
FIG. 4.

Attachment density plot for an ER localized diabatic excited state in the trans conformer of OMP3.

Image of FIG. 5.
FIG. 5.

Detachment density plot for an ER localized diabatic excited state in the gauche conformer of OMP3. Note that the detached density is localized on one and the same benzene monomer as the attached density. This state with a localized electron-hole pair could be called an exciton.

Image of FIG. 6.
FIG. 6.

Attachment density plot for an ER localized diabatic excited state in the gauche conformer of OMP3.

Tables

Generic image for table
Table I.

The diabatic coupling elements for the ER diabatic states of OMP3 in units of electron volts (eV). Here, we have included six adiabatic excited states in our subspace and, because of symmetry, we find two groups of three states that are nearly uncoupled (i.e., the odd and even numbered states below). The six adiabatic excited states were computed with CIS in a basis. Because the nearest-neighbor couplings are very similar for both trans and gauche conformers, the ER diabatic states obey the Condon approximation.

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/content/aip/journal/jcp/130/23/10.1063/1.3148777
2009-06-15
2014-04-23
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: The initial and final states of electron and energy transfer processes: Diabatization as motivated by system-solvent interactions
http://aip.metastore.ingenta.com/content/aip/journal/jcp/130/23/10.1063/1.3148777
10.1063/1.3148777
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