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Transition-density-fragment interaction combined with transfer integral approach for excitation-energy transfer via charge-transfer states
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10.1063/1.4733669
/content/aip/journal/jcp/137/3/10.1063/1.4733669
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/3/10.1063/1.4733669

Figures

Image of FIG. 1.
FIG. 1.

Schematic illustration of the EET via CT states (2ET-assisted EET). Blue and red lines show the HOMO and LUMO of the monomer (I or J), respectively.

Image of FIG. 2.
FIG. 2.

(a) Optimized structure of the ethylene dimer. In (b-d), the definitions of x-axis coordinates for Figs. 3(a)–3(c) are shown.

Image of FIG. 3.
FIG. 3.

Electronic coupling energies between two ethylene molecules as a function of (a) intermolecular distance, (b) rotation, and (c) translation. All calculations are performed with CIS/6-31G*.

Image of FIG. 4.
FIG. 4.

The LUMOs and LUMO+1s of the ethylene dimer at (a) 0.0 Å, (b) 1.6 Å, and (c) 2.3 Å.

Tables

Generic image for table
Table I.

Electronic coupling energies of the ethylene dimer (cm−1).

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/content/aip/journal/jcp/137/3/10.1063/1.4733669
2012-07-16
2014-04-21
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Transition-density-fragment interaction combined with transfer integral approach for excitation-energy transfer via charge-transfer states
http://aip.metastore.ingenta.com/content/aip/journal/jcp/137/3/10.1063/1.4733669
10.1063/1.4733669
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