(Hyper)polarizabilities in infinite polymers: the saturation problem

(Hyper)polarizabilities in infinite polymers: the saturation problem

A method is proposed for calculating the (hyper)polarizabilities of infinite polymeric chains using the information from the corresponding oligomeric calculations. Sample calculations are presented for trans-polyacetylene (t-PA) and the results compared to those obtained by SCF calculations on polye...

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Veröffentlicht in:Synthetic metals 1992-08, Vol.49 (1), p.211-220
Hauptverfasser: Das, Guru P, Dudis, Douglas S
Format: Artikel
Sprache:eng
Schlagworte:
Materials Science
Materials Science, Multidisciplinary
Physical Sciences
Physics
Physics, Condensed Matter
Polymer Science
Science & Technology
Technology
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Zusammenfassung:A method is proposed for calculating the (hyper)polarizabilities of infinite polymeric chains using the information from the corresponding oligomeric calculations. Sample calculations are presented for trans-polyacetylene (t-PA) and the results compared to those obtained by SCF calculations on polyenes of increasing size and extrapolated to the asymptotic limit. Results are also presented for poly( p-phenylene).
ISSN:0379-6779
1879-3290
DOI:10.1016/0379-6779(92)90092-W