What is the Shape Effect on the (Hyper)polarizabilities? A Comparison Study on the Moebius, Cyclic, and Linear Nitrogen-Substituted Polyacenes

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dc.creatorXu, H. L.
dc.creatorLi, Z. R.
dc.creatorWang, F. F.
dc.creatorWu, D.
dc.creatorHarigaya, Kikuo
dc.creatorGu, F. L.
dc.date2009-01-06
dc.date.accessioned2026-07-07T12:24:52Z
dc.date.available2026-07-07T12:24:52Z
dc.descriptionHow does the framework shape influence the static polarizability (alpha_0) and the first hyperpolarizability (beta_0)? This work, for the first time, presents a comparison study at the MP2/6-31+G(d) level, by using the nitrogen-substituted polyacenes as models: the Moebius strip with a knot, the cyclic strip without knot, and the linear strip. Opening the knot of the Moebius strip to form the cyclic strip, it leads to the increase of the alpha_0 from 268 au to 323 au and the beta_0 value increases about three times from 393 (Moebius) to 1049 au (cyclic). Further, opening the cyclic strip to form the linear strip, the alpha_0 value increases from 323 au to 476 au. While the beta_0 value as well increases about three times from 1049 (cyclic) to 2814 au (linear). The changes in the static (hyper)polarizabilities are well explained by the geometrical differences among the Moebius, cyclic, and linear nitrogen-substituted polyacenes.
dc.description10 pages, 3 figures
dc.identifierhttps://arxiv.org/abs/0901.0600
dc.identifierhttp://arxiv.org/abs/0901.0600
dc.identifierCHEMICAL PHYSICS LETTERS vol. 454, 323-326 (2008)
dc.identifierdoi:10.1016/j.cplett.2008.02.035
dc.identifier.urihttp://salesiana.dossiersoluciones.com/handle/123456789/214455
dc.subjectChemical Physics
dc.subjectMaterials Science
dc.subjectMathematical Physics
dc.titleWhat is the Shape Effect on the (Hyper)polarizabilities? A Comparison Study on the Moebius, Cyclic, and Linear Nitrogen-Substituted Polyacenes
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