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Exciton scattering approach for branched conjugated molecules and complexes. II. Extraction of the exciton scattering parameters from quantum-chemical calculations
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10.1063/1.3005648
/content/aip/journal/jcp/129/17/10.1063/1.3005648
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/17/10.1063/1.3005648
View: Figures

Figures

Image of FIG. 1.
FIG. 1.

Phenylacetylene-based molecules studied: (a) linear chains, (b) meta- and (c) orthosubstituted two-segment molecules denoted by , , and , respectively; (d) definition of one repeat unit.

Image of FIG. 2.
FIG. 2.

Examples of transition density matrices for the light (a) and heavy (b) excitons in the linear molecule P10 of ten repeat units. Joint electron-hole motion is similar in these modes: both excitations are the second states in the respective excitonic bands, and their standing waves have one node.

Image of FIG. 3.
FIG. 3.

Dispersions of two lowest-energy excitons in phenylacetylene oligomers, the light (squares) and heavy (filled circles) excitons. The light-exciton dispersion is approximated by one cosine (dashed line, the parameters are , ) and three cosine harmonics (solid line, the parameters are , , , and ).

Image of FIG. 4.
FIG. 4.

Scattering phases: at the molecular terminals, (solid black line); at the orthosubstituted linkages, and (red dashed and dotted lines); at the metasubstituted linkages, and (blue dashed and dotted lines).

Image of FIG. 5.
FIG. 5.

Deviations between the CEO excitation energies in the linear molecules and the smooth dispersion of the ES model: (a) all states and (b) a zoomed in view (note that the numerical accuracy of the CEO method was estimated as 0.01 meV). The mode in the molecule is denoted by .

Image of FIG. 6.
FIG. 6.

Difference between the ES and CEO results for excitation energies in selected (a) meta- and (b) orthoconjugated molecules. stands for an X-conjugated molecule ( or ) that consists of two segments with and repeat units.

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/content/aip/journal/jcp/129/17/10.1063/1.3005648
2008-11-07
2014-04-17
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Exciton scattering approach for branched conjugated molecules and complexes. II. Extraction of the exciton scattering parameters from quantum-chemical calculations
http://aip.metastore.ingenta.com/content/aip/journal/jcp/129/17/10.1063/1.3005648
10.1063/1.3005648
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