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Efficient parallel implementation of response theory: Calculations of the second hyperpolarizability of polyacenes
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1996 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 253, no 1-2, 1-7 p.Article in journal (Refereed) Published
Abstract [en]

We describe an efficient parallel implementation of response theory for calculations of molecular properties, and demonstrate its performance by calculations on a series of polyacene molecules, from benzene to hexacene. The polarizability and the second hyperpolarizability of the molecules in this series are found to scale as N 1.4 and N 3.5, respectively, where N is the number of benzene rings in the molecule. These N-dependences are weaker than those predicted for the linear polyenes.

Place, publisher, year, edition, pages
1996. Vol. 253, no 1-2, 1-7 p.
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Theoretical Chemistry
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URN: urn:nbn:se:kth:diva-198850OAI: oai:DiVA.org:kth-198850DiVA: diva2:1058685
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QC 20161222

Available from: 2016-12-21 Created: 2016-12-21 Last updated: 2016-12-22Bibliographically approved

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