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Abstract
We apply correlated quantum-chemical techniques to study the origin of the large two-photon absorption (TPA) cross sections, δ, in stilbene derivatives in which electron-donating and electron-withdrawing substituents provide a quadrupolar charge-transfer arrangement. An additional field created by a set of point charges is used to systematically modify the ground-state polarization to determine its consequences for the TPA response. The effect on the molecular structure can be quantified by the evolution of the π-bond-order alternation (π-BOA) of the conjugated backbone. For moderate ground-state polarizations, a marked increase of the TPA response occurs; for large polarizations, δ peaks and then drops dramatically. Insight into the origin of this evolution is gained by comparing the values of δ obtained via the converged sum-over-states approach to the results of a simple three-state model
Originalsprache | englisch |
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Aufsatznummer | 3646 |
Seitenumfang | 14 |
Fachzeitschrift | The Journal of Chemical Physics |
Jahrgang | 116 |
Ausgabenummer | 9 |
DOIs | |
Publikationsstatus | Veröffentlicht - 2002 |
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Two-Photon Absorption in Novel Organic Materials
Pacher, P. & Zojer, E.
1/01/00 → 31/01/07
Projekt: Forschungsprojekt