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Charge migration following ionization in systems with chromophore-donor and amine-acceptor sites
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10.1063/1.2970088
/content/aip/journal/jcp/129/10/10.1063/1.2970088
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/10/10.1063/1.2970088
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Structure of the three molecules (a) PENNA, (b) MePeNNA, and (c) BUNNA.

Image of FIG. 2.
FIG. 2.

Ionization spectrum of PENNA. The upper panel shows the results obtained by employing the HF-Koopmans’ theorem. The corresponding HF orbitals are also displayed. The lower panel shows the results of the GF calculation (the colors on the lines indicate the individual contributions of the respective configurations shown in the upper panel). The latter results are in agreement with experiments (Ref. 27).

Image of FIG. 3.
FIG. 3.

Ionization spectrum of MePeNNA. The upper panel shows the results obtained by employing the HF-Koopmans’ theorem. The corresponding HF orbitals are also displayed. The lower panel shows the results of the GF calculation (the colors on the lines indicate the individual contributions of the respective configurations shown in the upper panel). Experimental spectra are not available.

Image of FIG. 4.
FIG. 4.

Ionization spectrum of BUNNA. The upper panel shows the results obtained by employing the HF-Koopmans’ theorem. The corresponding HF orbitals are also displayed. The lower panel shows the results of the GF calculation (the colors on the lines indicate the individual contributions of the respective configurations shown in the upper panel). Experimental spectra are not available.

Image of FIG. 5.
FIG. 5.

Hole occupation numbers as a function of time for the first after ionization of the chromophore of (a) PENNA, (b) MePeNNA, and (c) BUNNA. The five most important occupation numbers are shown in each panel. At all occupation numbers are equal to 0 except of the one which relates to the ionized chromophore.

Image of FIG. 6.
FIG. 6.

The most occupied time-dependent natural charge orbital of the molecule PENNA at times , 2, and after ionizing the HF-HOMO. At time of 0 the natural charge orbital is equivalent to the HF-HOMO.

Image of FIG. 7.
FIG. 7.

The most occupied time-dependent natural charge orbital of the molecule MePeNNA at times , 2, and after ionizing the HF-HOMO. At time of 0 the natural charge orbital is equivalent to the HF-HOMO.

Image of FIG. 8.
FIG. 8.

Hole density along the molecular axis as a function of time for the three molecules: (a) PENNA, (b) MePeNNA, and (c) BUNNA.

Image of FIG. 9.
FIG. 9.

Structures of the two conformes low in energy of MePeNNA and PENNA. (a) The previously discussed conformer of the molecule MePeNNA, (b) the previously discussed conformer of PENNA, (c) the second conformer of MePeNNA, called , and (d) the second conformer of PENNA, called .

Image of FIG. 10.
FIG. 10.

Ionization spectrum of . The upper panel shows the results obtained by employing the HF-Koopmans’ theorem. The corresponding HF orbitals are also displayed. The lower panel shows the results of the GF calculation (the colors on the lines indicate the individual contributions of the respective configurations shown in the upper panel).

Image of FIG. 11.
FIG. 11.

Ionization spectrum of . The upper panel shows the results obtained by employing the HF-Koopmans’ theorem. The corresponding HF orbitals are also displayed. The lower panel shows the results of the GF calculation (the colors on the lines indicate the individual contributions of the respective configurations shown in the upper panel).

Image of FIG. 12.
FIG. 12.

Hole density along the molecular axis as a function of time for the molecules: (a) MePeNNA, (b) PENNA, (c) , and (d) .

Image of FIG. 13.
FIG. 13.

Time-dependent hole density of MePeNNA at times , 2, and after ionizing the HF-HOMO. The “negative” hole density or electron density is given in orange. Shown are the results for (a) the complete hole density and (b) the hole density computed without the mediating excitations.

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/content/aip/journal/jcp/129/10/10.1063/1.2970088
2008-09-09
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Charge migration following ionization in systems with chromophore-donor and amine-acceptor sites
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/10/10.1063/1.2970088
10.1063/1.2970088
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