&lt;title&gt;Excited state characterization of squaraine dye-doped polymers&lt;/title&gt;

Mathis, K. S.; Kuzyk, Mark G.; Dirk, Carl W.; Martinez, Sergio; Selnau, Henry E.; Craig, Patrick; Green, Leslie

doi:10.1117/12.222794

Cited by 2 publications

(1 citation statement)

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“…The major contributions to γ fall into three different types in terms of their sign. This is clearly seen in the three-level model we have defined − in earlier work or where μ rs are transition moments between state r and s , Δμ 01 = μ 11 − μ 00 , and D l m and D l mn are perturbation type dispersion terms.…”

Section: Resultsmentioning

confidence: 57%

Through-Space Higher Dimensionality Conjugation to Enhance Optical Properties? An Exploratory Computational Investigation on a Model System

Xie

Dirk

1998

J. Phys. Chem. B

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AMPAC (Semichem Inc.) AM1 semiempirical calculations on stacked benzene delocalized ring systems suggest that very large third-order polarizabilities (γ) can be obtained. Systems of +2 charge consisting of benzene rings separated by 3 Å display finite-field (FF) zero frequency γ(0;0,0;0)s that are many orders of magnitude larger than any thus far commonly encountered or previously predicted for organics. The ratio of the FF Re{γ} to Re{R} is an increasing function with system size for the +2 species and is a decreasing function for the neutral species. Up to 14 rings, the largest systems currently calculated, there is not yet a clear indication of leveling off or saturation of γ or γ/R. This is discussed in the context of the absence of electron correlation in these SCF-only calculations. The feasibility of such systems is discussed, as well as potentially significant limitations to the calculations that need to be further investigated before the certainty of these predictions can be certified.

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